GENERAL INFO

Title: /w_cn4_o_oh2 PBE0_S
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/72
Program: TURBOMOLE 7.4.1
Author: Mariusz, Radon
Formula: C4H2N4O2W
Calculation type: Geometry optimization TS
Method(s): DFT (pbe0, gridsize:m5)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -2
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
W1 C4 2.150515
W1 C2 2.150040
W1 C5 2.142891
W1 C3 2.142889
W1 O10 1.700312
C2 N6 1.163329
C3 N7 1.163341
C4 N8 1.163443
C5 N9 1.163401
O11 H12 0.964177
O11 H13 0.964172

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 713.58
volume 1381.78
SCREENING CHARGE:
cosmo 1.964703
correction 0.033315
total 1.998017
ENERGIES [a.u.]:
Total energy -590.2031128497269
Total energy + OC corr. -590.2133103884
Dielectric energy -0.2968220606
Diel. energy + OC corr. -0.3070195992
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-2.000000

Dipole moment

NUC ELEC TOTAL
x -0.308199 0.289668 -0.018532
y -55.024969 58.578656 3.553687
z 8.160028 -9.022546 -0.862517
μ [Debye] 9.2949

Quadrupole moment

NUC ELEC TOTAL
xx 711.728858 -816.426501 -104.697643
yy 331.998184 -397.819018 -65.820834
zz 725.019247 -833.596764 -108.577516
xy -9.677779 10.324119 0.646339
xz -0.970524 0.764951 -0.205574
yz -11.018041 8.734815 -2.283226
1/3 trace -93.031998
Anisotropy 41.162072

Orbitals specifications

Serial 1
Label a
Occupied orbitals 43
Secondary orbitals 319
Number of basis functions 362

Final results

Total energy pbe0 -590.2031128497 Eh

IR spectrum

Selected frequency :


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