GENERAL INFO

Title: 000274316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O
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: -417.584965693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0503 1.6966 -0.0041 3.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2409 -48.8431 -52.0130 -5.2303 -0.0039 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -417.584965148 Eh
Zero-point correction 0.133881 Eh
Thermal correction to Energy 0.142197 Eh
Thermal correction to Enthalpy 0.143142 Eh
Thermal correction to Gibbs Free Energy 0.101151 Eh
Sum of electronic and zero-point Energies -417.451084 Eh
Sum of electronic and thermal Energies -417.442768 Eh
Sum of electronic and thermal Enthalpies -417.441824 Eh
Sum of electronic and thermal Free Energies -417.483815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1200 1.5648 0.0044 3.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0069 -49.4755 -52.0128 5.4306 -0.0055 -0.0087

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