GENERAL INFO

Title: 000072829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45480
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: -528.456308049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7232 2.5500 -0.0002 3.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5714 -78.3113 -62.3237 5.1151 -0.0020 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -528.456311334 Eh
Zero-point correction 0.101276 Eh
Thermal correction to Energy 0.109107 Eh
Thermal correction to Enthalpy 0.110051 Eh
Thermal correction to Gibbs Free Energy 0.068371 Eh
Sum of electronic and zero-point Energies -528.355036 Eh
Sum of electronic and thermal Energies -528.347204 Eh
Sum of electronic and thermal Enthalpies -528.346260 Eh
Sum of electronic and thermal Free Energies -528.387941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8176 2.4453 0.0003 3.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9915 -78.6953 -62.3236 -4.0941 -0.0015 0.0002

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