GENERAL INFO

Title: 000136795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69302
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: -456.811278866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6011 -0.0003 -0.0023 7.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0071 -50.1800 -62.8310 -0.0034 0.0026 0.6842

JOB |

Energies

Energy Value Units
SCF Done: -456.811279811 Eh
Zero-point correction 0.162053 Eh
Thermal correction to Energy 0.171833 Eh
Thermal correction to Enthalpy 0.172777 Eh
Thermal correction to Gibbs Free Energy 0.126917 Eh
Sum of electronic and zero-point Energies -456.649227 Eh
Sum of electronic and thermal Energies -456.639447 Eh
Sum of electronic and thermal Enthalpies -456.638503 Eh
Sum of electronic and thermal Free Energies -456.684363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6013 0.0001 0.0004 7.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5850 -50.1429 -62.8679 0.0004 -0.0017 0.0106

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