GENERAL INFO

Title: 000075552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1826.18851683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 2.7676 0.2279 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0548 -93.1963 -92.6559 -3.9412 2.5221 0.8819

JOB |

Energies

Energy Value Units
SCF Done: -1826.18846179 Eh
Zero-point correction 0.144103 Eh
Thermal correction to Energy 0.158929 Eh
Thermal correction to Enthalpy 0.159873 Eh
Thermal correction to Gibbs Free Energy 0.097405 Eh
Sum of electronic and zero-point Energies -1826.044359 Eh
Sum of electronic and thermal Energies -1826.029533 Eh
Sum of electronic and thermal Enthalpies -1826.028589 Eh
Sum of electronic and thermal Free Energies -1826.091057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9203 2.6332 0.1711 3.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9859 -90.1010 -92.4036 -3.0557 3.4989 0.6572

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