GENERAL INFO

Title: 000007491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4363
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: -569.995999516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7805 -0.0001 -0.0020 9.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0055 -65.1400 -72.6438 -0.0032 0.0003 0.5944

JOB |

Energies

Energy Value Units
SCF Done: -569.995999274 Eh
Zero-point correction 0.171955 Eh
Thermal correction to Energy 0.183380 Eh
Thermal correction to Enthalpy 0.184325 Eh
Thermal correction to Gibbs Free Energy 0.134250 Eh
Sum of electronic and zero-point Energies -569.824044 Eh
Sum of electronic and thermal Energies -569.812619 Eh
Sum of electronic and thermal Enthalpies -569.811675 Eh
Sum of electronic and thermal Free Energies -569.861750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7810 0.0000 0.0021 9.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7540 -65.0929 -72.6905 -0.0001 0.0062 0.0129

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