GENERAL INFO

Title: 000248748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O
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: -703.617724730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0956 1.3043 -1.0808 1.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2023 -89.5814 -91.6240 5.3165 0.7530 -6.7036

JOB |

Energies

Energy Value Units
SCF Done: -703.617677928 Eh
Zero-point correction 0.230847 Eh
Thermal correction to Energy 0.245016 Eh
Thermal correction to Enthalpy 0.245960 Eh
Thermal correction to Gibbs Free Energy 0.187026 Eh
Sum of electronic and zero-point Energies -703.386831 Eh
Sum of electronic and thermal Energies -703.372662 Eh
Sum of electronic and thermal Enthalpies -703.371718 Eh
Sum of electronic and thermal Free Energies -703.430652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0465 -1.6704 0.2942 1.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4758 -84.1094 -96.8957 -4.1163 -3.4160 -2.3940

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