GENERAL INFO

Title: 000137024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 3 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: -931.433814886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3493 1.3898 -0.0009 5.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5020 -68.2535 -78.0933 -6.8495 -0.0048 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -931.433814342 Eh
Zero-point correction 0.123005 Eh
Thermal correction to Energy 0.133331 Eh
Thermal correction to Enthalpy 0.134275 Eh
Thermal correction to Gibbs Free Energy 0.086831 Eh
Sum of electronic and zero-point Energies -931.310809 Eh
Sum of electronic and thermal Energies -931.300484 Eh
Sum of electronic and thermal Enthalpies -931.299539 Eh
Sum of electronic and thermal Free Energies -931.346983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3313 -1.4573 0.0009 5.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3395 -68.6324 -78.0935 5.7815 0.0047 0.0009

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