GENERAL INFO

Title: 000230036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12S3
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: -1505.55502320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7826 -3.1235 -0.0969 3.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9443 -92.4907 -91.2814 -2.7894 -1.3464 -1.7468

JOB |

Energies

Energy Value Units
SCF Done: -1505.55500706 Eh
Zero-point correction 0.179105 Eh
Thermal correction to Energy 0.192140 Eh
Thermal correction to Enthalpy 0.193084 Eh
Thermal correction to Gibbs Free Energy 0.139444 Eh
Sum of electronic and zero-point Energies -1505.375902 Eh
Sum of electronic and thermal Energies -1505.362867 Eh
Sum of electronic and thermal Enthalpies -1505.361923 Eh
Sum of electronic and thermal Free Energies -1505.415564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9029 -3.0082 -0.5252 3.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4633 -92.0924 -90.6366 1.5032 -1.0294 1.4722

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