GENERAL INFO

Title: 000122831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -491.568220753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9953 1.4510 -0.0001 2.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8523 -64.0394 -57.3515 -0.3668 -0.0009 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -491.568221569 Eh
Zero-point correction 0.114681 Eh
Thermal correction to Energy 0.122947 Eh
Thermal correction to Enthalpy 0.123891 Eh
Thermal correction to Gibbs Free Energy 0.080681 Eh
Sum of electronic and zero-point Energies -491.453541 Eh
Sum of electronic and thermal Energies -491.445275 Eh
Sum of electronic and thermal Enthalpies -491.444331 Eh
Sum of electronic and thermal Free Energies -491.487541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9916 -1.4561 0.0001 2.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8113 -64.1272 -57.3515 0.3676 0.0009 -0.0006

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