GENERAL INFO

Title: 000140678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2054.57998073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6078 1.6356 2.4542 3.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6770 -129.7600 -120.2862 -1.1088 4.2329 1.6881

JOB |

Energies

Energy Value Units
SCF Done: -2054.57995102 Eh
Zero-point correction 0.182302 Eh
Thermal correction to Energy 0.198424 Eh
Thermal correction to Enthalpy 0.199368 Eh
Thermal correction to Gibbs Free Energy 0.136807 Eh
Sum of electronic and zero-point Energies -2054.397649 Eh
Sum of electronic and thermal Energies -2054.381527 Eh
Sum of electronic and thermal Enthalpies -2054.380583 Eh
Sum of electronic and thermal Free Energies -2054.443144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3740 -2.9775 0.2517 3.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6042 -119.8186 -129.2934 1.2594 -1.3678 2.8451

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