GENERAL INFO

Title: 000275706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2S
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: -895.536183717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7781 0.0829 0.0000 2.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1756 -83.4717 -71.6066 5.5092 -0.0007 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -895.536185477 Eh
Zero-point correction 0.145544 Eh
Thermal correction to Energy 0.156124 Eh
Thermal correction to Enthalpy 0.157068 Eh
Thermal correction to Gibbs Free Energy 0.107700 Eh
Sum of electronic and zero-point Energies -895.390641 Eh
Sum of electronic and thermal Energies -895.380062 Eh
Sum of electronic and thermal Enthalpies -895.379117 Eh
Sum of electronic and thermal Free Energies -895.428485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7777 0.0960 -0.0002 2.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4530 -83.5482 -71.6066 -5.7765 0.0034 0.0087

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