GENERAL INFO

Title: 000100608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81397
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: -490.363684567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7893 -2.7997 -0.0009 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6304 -38.1997 -58.1150 -1.9717 0.0022 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -490.363689743 Eh
Zero-point correction 0.092780 Eh
Thermal correction to Energy 0.101376 Eh
Thermal correction to Enthalpy 0.102320 Eh
Thermal correction to Gibbs Free Energy 0.059240 Eh
Sum of electronic and zero-point Energies -490.270910 Eh
Sum of electronic and thermal Energies -490.262314 Eh
Sum of electronic and thermal Enthalpies -490.261370 Eh
Sum of electronic and thermal Free Energies -490.304449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7069 2.8507 0.0009 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9686 -38.5378 -58.1150 0.0947 -0.0024 0.0037

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