GENERAL INFO

Title: 000283310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4O
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: -832.583714524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9148 -9.6033 -1.3072 9.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7733 -118.8247 -110.3778 -10.5274 -4.9423 -4.4050

JOB |

Energies

Energy Value Units
SCF Done: -832.583692251 Eh
Zero-point correction 0.212177 Eh
Thermal correction to Energy 0.227008 Eh
Thermal correction to Enthalpy 0.227952 Eh
Thermal correction to Gibbs Free Energy 0.168188 Eh
Sum of electronic and zero-point Energies -832.371516 Eh
Sum of electronic and thermal Energies -832.356684 Eh
Sum of electronic and thermal Enthalpies -832.355740 Eh
Sum of electronic and thermal Free Energies -832.415504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8776 9.6952 -0.2687 9.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9597 -120.7033 -109.3823 -11.3115 4.2158 2.9021

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