GENERAL INFO

Title: 000082354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52350
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: -570.013733035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6823 5.2535 -0.0121 5.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3038 -77.8619 -72.8791 -3.9292 0.0167 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -570.013750018 Eh
Zero-point correction 0.172570 Eh
Thermal correction to Energy 0.183528 Eh
Thermal correction to Enthalpy 0.184472 Eh
Thermal correction to Gibbs Free Energy 0.135500 Eh
Sum of electronic and zero-point Energies -569.841180 Eh
Sum of electronic and thermal Energies -569.830222 Eh
Sum of electronic and thermal Enthalpies -569.829278 Eh
Sum of electronic and thermal Free Energies -569.878250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8811 -5.1473 -0.0028 5.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3197 -77.0764 -72.8792 -5.1138 0.0051 0.0027

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