GENERAL INFO

Title: 000142041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1 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: -706.239869976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7629 -1.3416 -0.1404 5.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1725 -53.0652 -55.4875 -0.4596 0.0914 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -706.239842643 Eh
Zero-point correction 0.124447 Eh
Thermal correction to Energy 0.133009 Eh
Thermal correction to Enthalpy 0.133953 Eh
Thermal correction to Gibbs Free Energy 0.091055 Eh
Sum of electronic and zero-point Energies -706.115396 Eh
Sum of electronic and thermal Energies -706.106833 Eh
Sum of electronic and thermal Enthalpies -706.105889 Eh
Sum of electronic and thermal Free Energies -706.148788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8680 0.6952 -0.3373 5.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6392 -52.8117 -55.5005 1.6893 0.2049 -0.1156

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