GENERAL INFO

Title: 000207978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 S 2
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: -1140.78409478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8040 1.3691 -0.1350 4.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6891 -72.2699 -76.0474 -0.6673 -5.4508 1.2563

JOB |

Energies

Energy Value Units
SCF Done: -1140.78406658 Eh
Zero-point correction 0.178389 Eh
Thermal correction to Energy 0.189670 Eh
Thermal correction to Enthalpy 0.190614 Eh
Thermal correction to Gibbs Free Energy 0.140255 Eh
Sum of electronic and zero-point Energies -1140.605677 Eh
Sum of electronic and thermal Energies -1140.594396 Eh
Sum of electronic and thermal Enthalpies -1140.593452 Eh
Sum of electronic and thermal Free Energies -1140.643811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9174 -0.6523 0.6026 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4841 -72.7972 -74.6866 -3.0426 3.9198 2.0620

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