GENERAL INFO

Title: 000286132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178729
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: -418.728277468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9951 -0.4904 2.1785 2.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0925 -52.3514 -53.7697 -0.4675 -0.6945 1.4243

JOB |

Energies

Energy Value Units
SCF Done: -418.728273726 Eh
Zero-point correction 0.155722 Eh
Thermal correction to Energy 0.165373 Eh
Thermal correction to Enthalpy 0.166318 Eh
Thermal correction to Gibbs Free Energy 0.120711 Eh
Sum of electronic and zero-point Energies -418.572552 Eh
Sum of electronic and thermal Energies -418.562900 Eh
Sum of electronic and thermal Enthalpies -418.561956 Eh
Sum of electronic and thermal Free Energies -418.607563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7148 0.8832 -2.1648 2.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1122 -51.2226 -55.1075 1.0056 -0.6284 -0.0963

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