GENERAL INFO

Title: 000147399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78047
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: -491.538089818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3546 -0.7088 0.2158 4.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8120 -56.1610 -60.2758 -1.3074 -0.0348 0.0532

JOB |

Energies

Energy Value Units
SCF Done: -491.538095955 Eh
Zero-point correction 0.116212 Eh
Thermal correction to Energy 0.124764 Eh
Thermal correction to Enthalpy 0.125708 Eh
Thermal correction to Gibbs Free Energy 0.082435 Eh
Sum of electronic and zero-point Energies -491.421884 Eh
Sum of electronic and thermal Energies -491.413332 Eh
Sum of electronic and thermal Enthalpies -491.412388 Eh
Sum of electronic and thermal Free Energies -491.455661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3319 -0.8635 0.0032 4.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6226 -56.3841 -60.2622 -1.4151 -0.0058 0.0019

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