GENERAL INFO

Title: 000279454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O
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: -589.470430891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2532 4.7824 0.0016 5.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4350 -73.9073 -79.9617 -9.4501 0.0050 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -589.470408115 Eh
Zero-point correction 0.213217 Eh
Thermal correction to Energy 0.226266 Eh
Thermal correction to Enthalpy 0.227210 Eh
Thermal correction to Gibbs Free Energy 0.173667 Eh
Sum of electronic and zero-point Energies -589.257191 Eh
Sum of electronic and thermal Energies -589.244142 Eh
Sum of electronic and thermal Enthalpies -589.243198 Eh
Sum of electronic and thermal Free Energies -589.296741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3626 4.7062 0.0016 5.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6444 -74.7526 -79.9612 -8.4892 0.0042 0.0114

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