GENERAL INFO

Title: 000079130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 1
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: -415.165879944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5779 -0.0007 0.0017 4.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9630 -42.3863 -53.0484 0.0050 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -415.165879944 Eh
Zero-point correction 0.087973 Eh
Thermal correction to Energy 0.095204 Eh
Thermal correction to Enthalpy 0.096148 Eh
Thermal correction to Gibbs Free Energy 0.056067 Eh
Sum of electronic and zero-point Energies -415.077907 Eh
Sum of electronic and thermal Energies -415.070676 Eh
Sum of electronic and thermal Enthalpies -415.069732 Eh
Sum of electronic and thermal Free Energies -415.109813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5779 0.0015 0.0017 4.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6192 -42.3863 -53.0484 0.0004 0.0005 -0.0001

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