GENERAL INFO

Title: 000234433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2OS
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: -817.992694700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8174 -2.0782 0.1945 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7310 -71.7779 -69.1713 -21.0861 -4.0738 1.7563

JOB |

Energies

Energy Value Units
SCF Done: -817.992687352 Eh
Zero-point correction 0.177448 Eh
Thermal correction to Energy 0.190601 Eh
Thermal correction to Enthalpy 0.191545 Eh
Thermal correction to Gibbs Free Energy 0.135045 Eh
Sum of electronic and zero-point Energies -817.815239 Eh
Sum of electronic and thermal Energies -817.802086 Eh
Sum of electronic and thermal Enthalpies -817.801142 Eh
Sum of electronic and thermal Free Energies -817.857642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9027 2.0453 -0.1623 2.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7373 -73.2218 -69.1332 21.0688 4.5286 1.7973

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