GENERAL INFO

Title: 000074802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41843
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: -528.300681863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2194 -0.0001 -0.0012 1.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2134 -55.4897 -62.6752 -0.0020 -0.0041 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -528.300681862 Eh
Zero-point correction 0.097972 Eh
Thermal correction to Energy 0.106808 Eh
Thermal correction to Enthalpy 0.107752 Eh
Thermal correction to Gibbs Free Energy 0.063312 Eh
Sum of electronic and zero-point Energies -528.202709 Eh
Sum of electronic and thermal Energies -528.193874 Eh
Sum of electronic and thermal Enthalpies -528.192930 Eh
Sum of electronic and thermal Free Energies -528.237370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2194 0.0000 0.0012 1.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8603 -55.4897 -62.6752 0.0000 0.0040 0.0022

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