GENERAL INFO

Title: 000265853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4O2
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: -947.118333949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -2.5181 1.2316 2.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7402 -121.5139 -135.0988 -0.0203 -0.0023 -8.8219

JOB |

Energies

Energy Value Units
SCF Done: -947.118334310 Eh
Zero-point correction 0.248467 Eh
Thermal correction to Energy 0.265842 Eh
Thermal correction to Enthalpy 0.266786 Eh
Thermal correction to Gibbs Free Energy 0.203966 Eh
Sum of electronic and zero-point Energies -946.869868 Eh
Sum of electronic and thermal Energies -946.852493 Eh
Sum of electronic and thermal Enthalpies -946.851548 Eh
Sum of electronic and thermal Free Energies -946.914369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -2.5143 -1.2392 2.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7402 -121.3639 -135.0340 0.0236 -0.0012 8.9244

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