GENERAL INFO

Title: 000010818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -819.350508194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8083 -2.1783 -1.2422 3.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5839 -64.0939 -69.7086 -9.9402 -1.5905 1.8995

JOB |

Energies

Energy Value Units
SCF Done: -819.350504165 Eh
Zero-point correction 0.131925 Eh
Thermal correction to Energy 0.142688 Eh
Thermal correction to Enthalpy 0.143632 Eh
Thermal correction to Gibbs Free Energy 0.094200 Eh
Sum of electronic and zero-point Energies -819.218579 Eh
Sum of electronic and thermal Energies -819.207816 Eh
Sum of electronic and thermal Enthalpies -819.206872 Eh
Sum of electronic and thermal Free Energies -819.256305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7998 -2.0874 -1.4057 3.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8210 -64.3348 -69.3594 -9.0378 -1.8829 2.3620

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