GENERAL INFO

Title: 000073014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1827.44073900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9506 -100.0113 -91.9366 -0.0001 -0.2246 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1827.44068037 Eh
Zero-point correction 0.168237 Eh
Thermal correction to Energy 0.181904 Eh
Thermal correction to Enthalpy 0.182849 Eh
Thermal correction to Gibbs Free Energy 0.129447 Eh
Sum of electronic and zero-point Energies -1827.272443 Eh
Sum of electronic and thermal Energies -1827.258776 Eh
Sum of electronic and thermal Enthalpies -1827.257832 Eh
Sum of electronic and thermal Free Energies -1827.311233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0842 -100.0108 -91.8036 0.0000 -1.4708 0.0000

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