GENERAL INFO

Title: 000137565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1748.90550950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -4.2288 4.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0198 -76.4110 -79.8116 -1.5897 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1748.90554604 Eh
Zero-point correction 0.113818 Eh
Thermal correction to Energy 0.123980 Eh
Thermal correction to Enthalpy 0.124924 Eh
Thermal correction to Gibbs Free Energy 0.076905 Eh
Sum of electronic and zero-point Energies -1748.791728 Eh
Sum of electronic and thermal Energies -1748.781566 Eh
Sum of electronic and thermal Enthalpies -1748.780622 Eh
Sum of electronic and thermal Free Energies -1748.828642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 4.2288 4.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5075 -75.9240 -79.1356 -0.2131 0.0000 0.0001

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