GENERAL INFO

Title: 000227492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N6O
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: -754.123215086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1237 -3.8248 -0.9569 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8469 -79.3653 -94.6655 1.8353 6.2760 -3.3971

JOB |

Energies

Energy Value Units
SCF Done: -754.123223812 Eh
Zero-point correction 0.240310 Eh
Thermal correction to Energy 0.256509 Eh
Thermal correction to Enthalpy 0.257454 Eh
Thermal correction to Gibbs Free Energy 0.195552 Eh
Sum of electronic and zero-point Energies -753.882914 Eh
Sum of electronic and thermal Energies -753.866714 Eh
Sum of electronic and thermal Enthalpies -753.865770 Eh
Sum of electronic and thermal Free Energies -753.927672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1031 3.8171 -1.0305 4.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4048 -79.3381 -94.7634 1.1349 -6.2168 3.0490

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