GENERAL INFO

Title: 000294396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4
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: -681.402329326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8613 -5.8162 -0.3212 6.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8522 -76.7535 -99.6710 -14.7514 -0.3379 0.8588

JOB |

Energies

Energy Value Units
SCF Done: -681.402330510 Eh
Zero-point correction 0.200240 Eh
Thermal correction to Energy 0.212752 Eh
Thermal correction to Enthalpy 0.213697 Eh
Thermal correction to Gibbs Free Energy 0.160928 Eh
Sum of electronic and zero-point Energies -681.202091 Eh
Sum of electronic and thermal Energies -681.189578 Eh
Sum of electronic and thermal Enthalpies -681.188634 Eh
Sum of electronic and thermal Free Energies -681.241402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9535 -5.7789 -0.0253 6.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7032 -77.6568 -99.7014 -14.2590 -0.0122 -0.0758

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