GENERAL INFO

Title: /vacuum/complexes shoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 O 3 Os 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -714.831814684 Eh
Zero-point correction 0.019043 Eh
Thermal correction to Energy 0.025265 Eh
Thermal correction to Enthalpy 0.026209 Eh
Thermal correction to Gibbs Free Energy -0.012711 Eh
Sum of electronic and zero-point Energies -714.812772 Eh
Sum of electronic and thermal Energies -714.806550 Eh
Sum of electronic and thermal Enthalpies -714.805606 Eh
Sum of electronic and thermal Free Energies -714.844526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8160 -1.0081 0.0006 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4197 -47.5844 -51.0570 3.4517 -0.0036 -0.0021

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