GENERAL INFO

Title: 000265026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -777.954825778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0284 -5.3796 0.1887 6.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9036 -48.1755 -90.5543 -12.9945 2.9436 3.7980

JOB |

Energies

Energy Value Units
SCF Done: -777.954827996 Eh
Zero-point correction 0.228626 Eh
Thermal correction to Energy 0.246808 Eh
Thermal correction to Enthalpy 0.247752 Eh
Thermal correction to Gibbs Free Energy 0.181820 Eh
Sum of electronic and zero-point Energies -777.726202 Eh
Sum of electronic and thermal Energies -777.708020 Eh
Sum of electronic and thermal Enthalpies -777.707076 Eh
Sum of electronic and thermal Free Energies -777.773008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6929 -5.2911 0.2958 6.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0656 -47.8732 -91.0561 -12.5493 1.9687 0.9784

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