GENERAL INFO

Title: 000193040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 2
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: -892.851846198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6187 -0.0330 -0.0030 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6058 -106.0529 -121.5466 17.4004 -0.0349 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -892.851803525 Eh
Zero-point correction 0.250296 Eh
Thermal correction to Energy 0.267042 Eh
Thermal correction to Enthalpy 0.267986 Eh
Thermal correction to Gibbs Free Energy 0.205553 Eh
Sum of electronic and zero-point Energies -892.601508 Eh
Sum of electronic and thermal Energies -892.584761 Eh
Sum of electronic and thermal Enthalpies -892.583817 Eh
Sum of electronic and thermal Free Energies -892.646250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6134 -0.2012 0.0065 3.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6160 -104.4935 -121.5456 -16.6879 -0.0125 -0.0077

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