GENERAL INFO

Title: 000065353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -492.758520969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8293 -0.2027 1.8391 9.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8051 -54.3160 -58.7784 -0.9937 0.1391 -1.4057

JOB |

Energies

Energy Value Units
SCF Done: -492.758512788 Eh
Zero-point correction 0.138121 Eh
Thermal correction to Energy 0.147823 Eh
Thermal correction to Enthalpy 0.148767 Eh
Thermal correction to Gibbs Free Energy 0.103001 Eh
Sum of electronic and zero-point Energies -492.620392 Eh
Sum of electronic and thermal Energies -492.610690 Eh
Sum of electronic and thermal Enthalpies -492.609746 Eh
Sum of electronic and thermal Free Energies -492.655512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0109 0.1052 0.4108 9.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4868 -54.4807 -59.0443 -1.0794 2.0905 -1.2908

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