GENERAL INFO

Title: 000151049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99516
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: -780.150909411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9098 -0.3118 -0.8862 3.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6401 -55.2320 -59.9874 6.6559 2.6767 2.7818

JOB |

Energies

Energy Value Units
SCF Done: -780.150906615 Eh
Zero-point correction 0.103495 Eh
Thermal correction to Energy 0.112232 Eh
Thermal correction to Enthalpy 0.113176 Eh
Thermal correction to Gibbs Free Energy 0.069508 Eh
Sum of electronic and zero-point Energies -780.047411 Eh
Sum of electronic and thermal Energies -780.038675 Eh
Sum of electronic and thermal Enthalpies -780.037731 Eh
Sum of electronic and thermal Free Energies -780.081399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8197 0.5829 1.0282 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0438 -60.1150 -59.2144 -9.0634 3.3215 -2.2033

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