GENERAL INFO

Title: 000242791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4OS
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: -1155.73040043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5688 -0.4182 2.3632 2.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9838 -119.4013 -101.1520 -5.3596 2.1959 1.6004

JOB |

Energies

Energy Value Units
SCF Done: -1155.73032739 Eh
Zero-point correction 0.226722 Eh
Thermal correction to Energy 0.242818 Eh
Thermal correction to Enthalpy 0.243762 Eh
Thermal correction to Gibbs Free Energy 0.179327 Eh
Sum of electronic and zero-point Energies -1155.503606 Eh
Sum of electronic and thermal Energies -1155.487510 Eh
Sum of electronic and thermal Enthalpies -1155.486565 Eh
Sum of electronic and thermal Free Energies -1155.551001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5811 -1.6557 -1.7271 2.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5601 -106.9142 -113.1562 1.7740 -5.9754 8.0854

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