GENERAL INFO

Title: 000011922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6815
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: -528.325276295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3443 -0.1235 -0.0003 7.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2561 -68.3836 -62.6635 -2.9885 -0.0005 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -528.325292608 Eh
Zero-point correction 0.098159 Eh
Thermal correction to Energy 0.106979 Eh
Thermal correction to Enthalpy 0.107923 Eh
Thermal correction to Gibbs Free Energy 0.063428 Eh
Sum of electronic and zero-point Energies -528.227134 Eh
Sum of electronic and thermal Energies -528.218314 Eh
Sum of electronic and thermal Enthalpies -528.217370 Eh
Sum of electronic and thermal Free Energies -528.261864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2225 -1.3380 -0.0003 7.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1603 -69.4041 -62.6640 -2.4643 -0.0007 0.0017

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