GENERAL INFO

Title: 000105758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -456.858419509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6352 -1.7469 -0.0002 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5148 -60.8482 -59.9612 -3.3075 -0.0093 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -456.858416769 Eh
Zero-point correction 0.160902 Eh
Thermal correction to Energy 0.170232 Eh
Thermal correction to Enthalpy 0.171176 Eh
Thermal correction to Gibbs Free Energy 0.125960 Eh
Sum of electronic and zero-point Energies -456.697515 Eh
Sum of electronic and thermal Energies -456.688185 Eh
Sum of electronic and thermal Enthalpies -456.687240 Eh
Sum of electronic and thermal Free Energies -456.732456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6147 -1.7542 0.0025 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5519 -61.0761 -59.9611 -3.3735 -0.0008 -0.0026

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