GENERAL INFO

Title: 000260531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O
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: -779.710957110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1705 3.3156 1.3773 3.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3130 -104.0507 -112.3000 -0.1175 -10.7937 -6.2533

JOB |

Energies

Energy Value Units
SCF Done: -779.710975337 Eh
Zero-point correction 0.240793 Eh
Thermal correction to Energy 0.256396 Eh
Thermal correction to Enthalpy 0.257340 Eh
Thermal correction to Gibbs Free Energy 0.194142 Eh
Sum of electronic and zero-point Energies -779.470182 Eh
Sum of electronic and thermal Energies -779.454580 Eh
Sum of electronic and thermal Enthalpies -779.453636 Eh
Sum of electronic and thermal Free Energies -779.516834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2629 -3.4290 1.0442 3.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2632 -113.1005 -104.2018 6.5547 7.5291 -5.1781

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