GENERAL INFO

Title: 000062144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -780.148533251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6867 -0.5345 2.6558 4.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8511 -58.7839 -59.0950 3.8588 9.1693 -0.5876

JOB |

Energies

Energy Value Units
SCF Done: -780.148510798 Eh
Zero-point correction 0.105778 Eh
Thermal correction to Energy 0.114711 Eh
Thermal correction to Enthalpy 0.115655 Eh
Thermal correction to Gibbs Free Energy 0.069571 Eh
Sum of electronic and zero-point Energies -780.042732 Eh
Sum of electronic and thermal Energies -780.033800 Eh
Sum of electronic and thermal Enthalpies -780.032856 Eh
Sum of electronic and thermal Free Energies -780.078940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8200 0.2268 2.5076 4.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0115 -59.1926 -57.8610 5.8584 -7.4940 1.5433

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