GENERAL INFO

Title: 000142741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 S 4
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: -1979.59892301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0438 0.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1583 -110.4323 -118.3839 0.0014 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1979.59892301 Eh
Zero-point correction 0.189071 Eh
Thermal correction to Energy 0.205677 Eh
Thermal correction to Enthalpy 0.206621 Eh
Thermal correction to Gibbs Free Energy 0.144544 Eh
Sum of electronic and zero-point Energies -1979.409852 Eh
Sum of electronic and thermal Energies -1979.393246 Eh
Sum of electronic and thermal Enthalpies -1979.392302 Eh
Sum of electronic and thermal Free Energies -1979.454379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0438 0.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1583 -110.4324 -118.3834 0.0000 0.0000 -0.0001

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