GENERAL INFO

Title: 000243961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N6O
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: -789.792775300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3687 -4.1439 -1.0859 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7622 -92.0360 -103.1351 4.7386 1.0083 2.9897

JOB |

Energies

Energy Value Units
SCF Done: -789.792809768 Eh
Zero-point correction 0.202436 Eh
Thermal correction to Energy 0.216436 Eh
Thermal correction to Enthalpy 0.217381 Eh
Thermal correction to Gibbs Free Energy 0.161408 Eh
Sum of electronic and zero-point Energies -789.590374 Eh
Sum of electronic and thermal Energies -789.576373 Eh
Sum of electronic and thermal Enthalpies -789.575429 Eh
Sum of electronic and thermal Free Energies -789.631402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4349 4.2621 -0.0133 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7596 -91.4529 -103.8908 -4.3469 -0.0144 0.0788

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