GENERAL INFO

Title: /vacuum/ligands h2sb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 S 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -399.384439428 Eh
Zero-point correction 0.015142 Eh
Thermal correction to Energy 0.017989 Eh
Thermal correction to Enthalpy 0.018933 Eh
Thermal correction to Gibbs Free Energy -0.004426 Eh
Sum of electronic and zero-point Energies -399.369297 Eh
Sum of electronic and thermal Energies -399.366451 Eh
Sum of electronic and thermal Enthalpies -399.365506 Eh
Sum of electronic and thermal Free Energies -399.388865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4389 1.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0376 -12.3790 -13.8044 0.0000 0.0000 0.0000

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