GENERAL INFO

Title: 000069186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 1
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: -455.645403885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 -1.4850 -0.6889 1.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4688 -48.6286 -62.9586 -0.1814 -0.4610 0.9550

JOB |

Energies

Energy Value Units
SCF Done: -455.645404648 Eh
Zero-point correction 0.140562 Eh
Thermal correction to Energy 0.149576 Eh
Thermal correction to Enthalpy 0.150520 Eh
Thermal correction to Gibbs Free Energy 0.106546 Eh
Sum of electronic and zero-point Energies -455.504842 Eh
Sum of electronic and thermal Energies -455.495829 Eh
Sum of electronic and thermal Enthalpies -455.494885 Eh
Sum of electronic and thermal Free Energies -455.538858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3914 1.4840 0.6922 1.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3657 -48.6891 -62.9806 0.0073 0.2957 0.9311

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