GENERAL INFO

Title: 000250379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O2
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: -870.807387361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8528 -1.6136 1.5438 8.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9997 -102.9393 -111.3337 -13.7984 11.0310 -5.9172

JOB |

Energies

Energy Value Units
SCF Done: -870.807401794 Eh
Zero-point correction 0.231754 Eh
Thermal correction to Energy 0.247640 Eh
Thermal correction to Enthalpy 0.248584 Eh
Thermal correction to Gibbs Free Energy 0.186177 Eh
Sum of electronic and zero-point Energies -870.575648 Eh
Sum of electronic and thermal Energies -870.559762 Eh
Sum of electronic and thermal Enthalpies -870.558818 Eh
Sum of electronic and thermal Free Energies -870.621225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8876 -2.1040 0.0884 8.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7809 -99.4369 -114.1237 16.7573 0.3484 0.1477

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