GENERAL INFO

Title: 000012079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 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: -528.332499422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5930 -4.5594 -0.0003 4.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0874 -58.5484 -62.6177 3.4703 -0.0013 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -528.332507382 Eh
Zero-point correction 0.098408 Eh
Thermal correction to Energy 0.107223 Eh
Thermal correction to Enthalpy 0.108168 Eh
Thermal correction to Gibbs Free Energy 0.063654 Eh
Sum of electronic and zero-point Energies -528.234099 Eh
Sum of electronic and thermal Energies -528.225284 Eh
Sum of electronic and thermal Enthalpies -528.224340 Eh
Sum of electronic and thermal Free Energies -528.268853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7158 4.5417 0.0003 4.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7206 -58.7606 -62.6177 -4.7135 0.0013 0.0001

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