GENERAL INFO

Title: 000225982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N4O2S
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: -925.284889628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6091 -3.6838 -2.8427 8.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8557 -59.9899 -85.1953 -1.1891 8.5532 -3.8734

JOB |

Energies

Energy Value Units
SCF Done: -925.284908567 Eh
Zero-point correction 0.163601 Eh
Thermal correction to Energy 0.176327 Eh
Thermal correction to Enthalpy 0.177271 Eh
Thermal correction to Gibbs Free Energy 0.123468 Eh
Sum of electronic and zero-point Energies -925.121308 Eh
Sum of electronic and thermal Energies -925.108582 Eh
Sum of electronic and thermal Enthalpies -925.107638 Eh
Sum of electronic and thermal Free Energies -925.161441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5630 -2.8262 -0.3757 8.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6844 -62.2352 -74.5675 -0.2746 12.0271 7.6601

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