GENERAL INFO

Title: 000013657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -569.997105526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1840 4.1977 -0.0011 5.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4113 -63.7868 -72.7051 -2.7431 0.0088 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -569.997108006 Eh
Zero-point correction 0.170346 Eh
Thermal correction to Energy 0.181996 Eh
Thermal correction to Enthalpy 0.182940 Eh
Thermal correction to Gibbs Free Energy 0.131860 Eh
Sum of electronic and zero-point Energies -569.826762 Eh
Sum of electronic and thermal Energies -569.815112 Eh
Sum of electronic and thermal Enthalpies -569.814168 Eh
Sum of electronic and thermal Free Energies -569.865248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1523 4.2291 0.0011 5.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5535 -64.4808 -72.7051 3.2441 0.0087 -0.0037

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