GENERAL INFO

Title: 000203380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 6 O 2
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: -829.318940602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4586 -0.9239 -0.1438 6.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5084 -98.9312 -99.1447 5.1217 5.4173 -2.3177

JOB |

Energies

Energy Value Units
SCF Done: -829.318943269 Eh
Zero-point correction 0.245490 Eh
Thermal correction to Energy 0.262915 Eh
Thermal correction to Enthalpy 0.263859 Eh
Thermal correction to Gibbs Free Energy 0.199600 Eh
Sum of electronic and zero-point Energies -829.073454 Eh
Sum of electronic and thermal Energies -829.056028 Eh
Sum of electronic and thermal Enthalpies -829.055084 Eh
Sum of electronic and thermal Free Energies -829.119343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4123 -1.0613 0.5880 6.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2289 -97.8622 -99.5942 -3.3549 6.4752 1.7396

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