GENERAL INFO

Title: 000190991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -532.983793097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8045 -3.4651 0.5476 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3727 -69.6114 -72.4686 3.1844 -4.1133 -1.9307

JOB |

Energies

Energy Value Units
SCF Done: -532.983800955 Eh
Zero-point correction 0.176731 Eh
Thermal correction to Energy 0.186753 Eh
Thermal correction to Enthalpy 0.187698 Eh
Thermal correction to Gibbs Free Energy 0.141515 Eh
Sum of electronic and zero-point Energies -532.807070 Eh
Sum of electronic and thermal Energies -532.797047 Eh
Sum of electronic and thermal Enthalpies -532.796103 Eh
Sum of electronic and thermal Free Energies -532.842286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8728 3.4657 -0.4250 3.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3921 -69.4172 -72.5209 -3.1381 3.9880 -1.9986

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