GENERAL INFO

Title: 000146157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 4 O 2
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: -983.779222008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7711 5.9373 2.3915 6.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7765 -117.2916 -130.3670 -5.9169 1.3847 -5.8742

JOB |

Energies

Energy Value Units
SCF Done: -983.779227388 Eh
Zero-point correction 0.226260 Eh
Thermal correction to Energy 0.243289 Eh
Thermal correction to Enthalpy 0.244233 Eh
Thermal correction to Gibbs Free Energy 0.178850 Eh
Sum of electronic and zero-point Energies -983.552967 Eh
Sum of electronic and thermal Energies -983.535938 Eh
Sum of electronic and thermal Enthalpies -983.534994 Eh
Sum of electronic and thermal Free Energies -983.600377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7627 5.8186 2.6733 6.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9074 -116.9631 -130.1874 -6.2106 -0.2640 -4.0307

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