GENERAL INFO

Title: 000237928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O2S
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: -1230.79489977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1487 2.1135 0.0007 6.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3006 -105.0981 -115.1886 2.8028 0.0056 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1230.79490326 Eh
Zero-point correction 0.227975 Eh
Thermal correction to Energy 0.244284 Eh
Thermal correction to Enthalpy 0.245229 Eh
Thermal correction to Gibbs Free Energy 0.181897 Eh
Sum of electronic and zero-point Energies -1230.566929 Eh
Sum of electronic and thermal Energies -1230.550619 Eh
Sum of electronic and thermal Enthalpies -1230.549675 Eh
Sum of electronic and thermal Free Energies -1230.613006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1593 2.0825 0.0005 6.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2737 -104.8352 -115.1886 -2.3617 0.0046 0.0003

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