GENERAL INFO

Title: 000295916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O
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: -456.888530606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7929 2.6079 0.1664 3.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8106 -69.1182 -59.7927 -6.9208 -1.3789 1.9835

JOB |

Energies

Energy Value Units
SCF Done: -456.888538084 Eh
Zero-point correction 0.162424 Eh
Thermal correction to Energy 0.172065 Eh
Thermal correction to Enthalpy 0.173009 Eh
Thermal correction to Gibbs Free Energy 0.127709 Eh
Sum of electronic and zero-point Energies -456.726114 Eh
Sum of electronic and thermal Energies -456.716473 Eh
Sum of electronic and thermal Enthalpies -456.715529 Eh
Sum of electronic and thermal Free Energies -456.760830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4992 2.7907 -0.0810 3.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9220 -67.5488 -59.9358 8.1805 -0.9187 -2.5135

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