GENERAL INFO

Title: 000158825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -1750.11621988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0190 0.0215 -0.0067 0.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8397 -78.1042 -81.7938 1.5225 10.3783 -0.8475

JOB |

Energies

Energy Value Units
SCF Done: -1750.11619905 Eh
Zero-point correction 0.133304 Eh
Thermal correction to Energy 0.146572 Eh
Thermal correction to Enthalpy 0.147516 Eh
Thermal correction to Gibbs Free Energy 0.088730 Eh
Sum of electronic and zero-point Energies -1749.982895 Eh
Sum of electronic and thermal Energies -1749.969627 Eh
Sum of electronic and thermal Enthalpies -1749.968683 Eh
Sum of electronic and thermal Free Energies -1750.027469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 0.0227 -0.0028 0.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1969 -77.9042 -81.6047 -0.0195 10.6085 -0.0173

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