GENERAL INFO

Title: 000043157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -490.352960199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5700 -4.4206 -0.0018 4.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8739 -52.0755 -58.0661 -3.4546 -0.0099 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -490.352962640 Eh
Zero-point correction 0.093499 Eh
Thermal correction to Energy 0.101908 Eh
Thermal correction to Enthalpy 0.102852 Eh
Thermal correction to Gibbs Free Energy 0.060098 Eh
Sum of electronic and zero-point Energies -490.259463 Eh
Sum of electronic and thermal Energies -490.251055 Eh
Sum of electronic and thermal Enthalpies -490.250111 Eh
Sum of electronic and thermal Free Energies -490.292865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5036 -4.4287 0.0018 4.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8913 -51.9121 -58.0661 3.6639 -0.0091 -0.0004

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