GENERAL INFO

Title: 000287280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O
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: -418.857276890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6838 -1.7917 -0.0240 3.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4171 -45.7038 -56.4043 -10.5985 -0.0102 -0.7162

JOB |

Energies

Energy Value Units
SCF Done: -418.857283852 Eh
Zero-point correction 0.158889 Eh
Thermal correction to Energy 0.167707 Eh
Thermal correction to Enthalpy 0.168651 Eh
Thermal correction to Gibbs Free Energy 0.125725 Eh
Sum of electronic and zero-point Energies -418.698394 Eh
Sum of electronic and thermal Energies -418.689577 Eh
Sum of electronic and thermal Enthalpies -418.688633 Eh
Sum of electronic and thermal Free Energies -418.731559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7321 -1.7040 0.2091 3.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1725 -45.0575 -56.4029 -10.4789 0.1948 -0.2204

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