GENERAL INFO

Title: 000261464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169162
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: -418.838553845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6267 -2.7404 0.1389 5.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7160 -47.8747 -56.3514 12.9154 0.0018 -0.8398

JOB |

Energies

Energy Value Units
SCF Done: -418.838535972 Eh
Zero-point correction 0.159389 Eh
Thermal correction to Energy 0.168130 Eh
Thermal correction to Enthalpy 0.169075 Eh
Thermal correction to Gibbs Free Energy 0.125993 Eh
Sum of electronic and zero-point Energies -418.679147 Eh
Sum of electronic and thermal Energies -418.670406 Eh
Sum of electronic and thermal Enthalpies -418.669461 Eh
Sum of electronic and thermal Free Energies -418.712543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5581 2.8129 0.4968 5.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4421 -48.6074 -56.3802 13.1911 0.7681 0.3689

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