GENERAL INFO

Title: 000015115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2 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: -1897.97859670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0735 1.1654 -0.2801 1.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4941 -93.4523 -98.7134 3.8687 16.5902 -2.6182

JOB |

Energies

Energy Value Units
SCF Done: -1897.97865231 Eh
Zero-point correction 0.097475 Eh
Thermal correction to Energy 0.111377 Eh
Thermal correction to Enthalpy 0.112321 Eh
Thermal correction to Gibbs Free Energy 0.052229 Eh
Sum of electronic and zero-point Energies -1897.881178 Eh
Sum of electronic and thermal Energies -1897.867275 Eh
Sum of electronic and thermal Enthalpies -1897.866331 Eh
Sum of electronic and thermal Free Energies -1897.926424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0056 -1.2008 1.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4973 -76.6173 -90.3559 6.4202 0.0038 -0.0118

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