GENERAL INFO

Title: /vacuum/complexes soso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -714.584916423 Eh
Zero-point correction 0.011074 Eh
Thermal correction to Energy 0.016391 Eh
Thermal correction to Enthalpy 0.017335 Eh
Thermal correction to Gibbs Free Energy -0.019754 Eh
Sum of electronic and zero-point Energies -714.573843 Eh
Sum of electronic and thermal Energies -714.568525 Eh
Sum of electronic and thermal Enthalpies -714.567581 Eh
Sum of electronic and thermal Free Energies -714.604671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 0.0001 0.0003 1.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5020 -56.2644 -56.2616 0.0004 -0.0001 0.0004

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