GENERAL INFO

Title: 000078348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53171
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: -492.706677898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8943 0.0000 0.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7855 -56.1146 -59.0874 0.0000 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -492.706677901 Eh
Zero-point correction 0.136670 Eh
Thermal correction to Energy 0.146396 Eh
Thermal correction to Enthalpy 0.147341 Eh
Thermal correction to Gibbs Free Energy 0.101731 Eh
Sum of electronic and zero-point Energies -492.570008 Eh
Sum of electronic and thermal Energies -492.560282 Eh
Sum of electronic and thermal Enthalpies -492.559337 Eh
Sum of electronic and thermal Free Energies -492.604947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8943 0.0000 0.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7855 -55.9978 -59.0874 0.0000 0.0005 0.0000

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