GENERAL INFO

Title: 000294269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O3
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: -929.985766406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9835 2.0088 -1.5261 2.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4028 -112.0579 -115.9580 -13.9201 10.5274 -6.6788

JOB |

Energies

Energy Value Units
SCF Done: -929.985771959 Eh
Zero-point correction 0.248385 Eh
Thermal correction to Energy 0.266418 Eh
Thermal correction to Enthalpy 0.267362 Eh
Thermal correction to Gibbs Free Energy 0.199654 Eh
Sum of electronic and zero-point Energies -929.737387 Eh
Sum of electronic and thermal Energies -929.719354 Eh
Sum of electronic and thermal Enthalpies -929.718410 Eh
Sum of electronic and thermal Free Energies -929.786118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9600 2.5315 -0.0018 2.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6628 -107.3901 -120.9655 17.7936 -0.0084 0.0189

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