GENERAL INFO

Title: 000269406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O2
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: -910.110617355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.0164 0.0007 7.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6595 -129.9892 -112.6733 0.0006 -3.5229 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -910.110606598 Eh
Zero-point correction 0.257706 Eh
Thermal correction to Energy 0.276332 Eh
Thermal correction to Enthalpy 0.277276 Eh
Thermal correction to Gibbs Free Energy 0.209656 Eh
Sum of electronic and zero-point Energies -909.852901 Eh
Sum of electronic and thermal Energies -909.834274 Eh
Sum of electronic and thermal Enthalpies -909.833330 Eh
Sum of electronic and thermal Free Energies -909.900951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0665 -7.0161 7.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7712 -112.5639 -129.1637 -3.8821 -0.0373 0.1574

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