GENERAL INFO

Title: 000135651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -418.740534746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7280 0.7356 -1.4630 5.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5296 -49.3279 -53.8135 3.0857 -3.6032 0.7570

JOB |

Energies

Energy Value Units
SCF Done: -418.740532200 Eh
Zero-point correction 0.155723 Eh
Thermal correction to Energy 0.164621 Eh
Thermal correction to Enthalpy 0.165565 Eh
Thermal correction to Gibbs Free Energy 0.121857 Eh
Sum of electronic and zero-point Energies -418.584809 Eh
Sum of electronic and thermal Energies -418.575912 Eh
Sum of electronic and thermal Enthalpies -418.574968 Eh
Sum of electronic and thermal Free Energies -418.618675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6299 1.3885 1.2934 5.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8903 -50.5627 -53.5414 -5.3943 -3.0199 -1.1901

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