GENERAL INFO

Title: 000220376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O3S
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: -932.465703322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8983 1.7965 -4.3724 4.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5957 -76.3672 -78.0403 -8.4951 -15.1804 0.8154

JOB |

Energies

Energy Value Units
SCF Done: -932.465702084 Eh
Zero-point correction 0.141452 Eh
Thermal correction to Energy 0.153690 Eh
Thermal correction to Enthalpy 0.154634 Eh
Thermal correction to Gibbs Free Energy 0.102399 Eh
Sum of electronic and zero-point Energies -932.324250 Eh
Sum of electronic and thermal Energies -932.312012 Eh
Sum of electronic and thermal Enthalpies -932.311068 Eh
Sum of electronic and thermal Free Energies -932.363304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8554 1.7291 4.4081 4.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6150 -76.4026 -78.5137 9.3897 -13.8748 -0.6230

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