GENERAL INFO

Title: 000073267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44372
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: -492.823306438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4087 4.3465 -0.8202 4.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6919 -54.3024 -59.2785 -2.6842 -0.8167 -1.9094

JOB |

Energies

Energy Value Units
SCF Done: -492.823308107 Eh
Zero-point correction 0.140505 Eh
Thermal correction to Energy 0.149701 Eh
Thermal correction to Enthalpy 0.150645 Eh
Thermal correction to Gibbs Free Energy 0.106041 Eh
Sum of electronic and zero-point Energies -492.682803 Eh
Sum of electronic and thermal Energies -492.673607 Eh
Sum of electronic and thermal Enthalpies -492.672663 Eh
Sum of electronic and thermal Free Energies -492.717267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3739 -4.4260 -0.2725 4.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8704 -54.1072 -59.7104 -2.0813 1.3113 1.4108

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