GENERAL INFO

Title: 000222663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O
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: -528.225776768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7450 0.1213 0.0183 0.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3424 -49.9456 -68.6094 5.7466 -0.3074 -0.4458

JOB |

Energies

Energy Value Units
SCF Done: -528.225777195 Eh
Zero-point correction 0.167989 Eh
Thermal correction to Energy 0.179081 Eh
Thermal correction to Enthalpy 0.180026 Eh
Thermal correction to Gibbs Free Energy 0.131374 Eh
Sum of electronic and zero-point Energies -528.057788 Eh
Sum of electronic and thermal Energies -528.046696 Eh
Sum of electronic and thermal Enthalpies -528.045752 Eh
Sum of electronic and thermal Free Energies -528.094403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7450 0.1218 -0.0150 0.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2057 -49.9533 -68.6226 -5.7566 -0.0526 0.0155

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