GENERAL INFO

Title: 000198872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -606.831060732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4270 3.0428 1.0663 9.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9859 -69.1235 -75.7259 3.8498 1.9137 -4.3668

JOB |

Energies

Energy Value Units
SCF Done: -606.831067427 Eh
Zero-point correction 0.152311 Eh
Thermal correction to Energy 0.163908 Eh
Thermal correction to Enthalpy 0.164852 Eh
Thermal correction to Gibbs Free Energy 0.113957 Eh
Sum of electronic and zero-point Energies -606.678756 Eh
Sum of electronic and thermal Energies -606.667160 Eh
Sum of electronic and thermal Enthalpies -606.666215 Eh
Sum of electronic and thermal Free Energies -606.717111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3131 3.3789 0.9414 9.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0104 -69.8524 -75.5632 5.2231 1.3065 -4.3796

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