GENERAL INFO

Title: 000201154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 S 1
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: -742.834916408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6183 0.7345 -0.1113 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7960 -59.4343 -63.2737 -3.6897 -2.4505 1.1313

JOB |

Energies

Energy Value Units
SCF Done: -742.834910589 Eh
Zero-point correction 0.177407 Eh
Thermal correction to Energy 0.187483 Eh
Thermal correction to Enthalpy 0.188427 Eh
Thermal correction to Gibbs Free Energy 0.141988 Eh
Sum of electronic and zero-point Energies -742.657503 Eh
Sum of electronic and thermal Energies -742.647428 Eh
Sum of electronic and thermal Enthalpies -742.646484 Eh
Sum of electronic and thermal Free Energies -742.692923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5746 -0.7065 0.5302 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1907 -59.4640 -64.1868 3.6581 1.8676 0.2012

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