GENERAL INFO

Title: 000113306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 4 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: -1329.89384350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4955 1.0196 -0.0396 3.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4884 -91.7612 -106.2345 0.6851 -4.2521 2.7851

JOB |

Energies

Energy Value Units
SCF Done: -1329.89384542 Eh
Zero-point correction 0.263657 Eh
Thermal correction to Energy 0.282670 Eh
Thermal correction to Enthalpy 0.283614 Eh
Thermal correction to Gibbs Free Energy 0.209801 Eh
Sum of electronic and zero-point Energies -1329.630188 Eh
Sum of electronic and thermal Energies -1329.611176 Eh
Sum of electronic and thermal Enthalpies -1329.610231 Eh
Sum of electronic and thermal Free Energies -1329.684045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4986 -1.0098 0.0093 3.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7584 -91.9353 -106.3498 -0.2094 3.9223 2.7478

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