GENERAL INFO

Title: 000254928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O2
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: -816.855905394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3851 -1.0942 0.6981 1.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5647 -87.3070 -104.7443 7.6532 -3.0968 -3.6607

JOB |

Energies

Energy Value Units
SCF Done: -816.855895378 Eh
Zero-point correction 0.240128 Eh
Thermal correction to Energy 0.256405 Eh
Thermal correction to Enthalpy 0.257349 Eh
Thermal correction to Gibbs Free Energy 0.194025 Eh
Sum of electronic and zero-point Energies -816.615768 Eh
Sum of electronic and thermal Energies -816.599490 Eh
Sum of electronic and thermal Enthalpies -816.598546 Eh
Sum of electronic and thermal Free Energies -816.661870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1551 1.2597 0.4715 1.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5366 -89.6048 -105.6091 8.4742 1.6106 -0.4035

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