GENERAL INFO

Title: 000063215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 1
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: -873.071845260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6971 -2.0633 -6.7270 7.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5966 -123.1225 -115.2238 3.7079 1.4561 -8.9592

JOB |

Energies

Energy Value Units
SCF Done: -873.071859870 Eh
Zero-point correction 0.265763 Eh
Thermal correction to Energy 0.282294 Eh
Thermal correction to Enthalpy 0.283238 Eh
Thermal correction to Gibbs Free Energy 0.219289 Eh
Sum of electronic and zero-point Energies -872.806096 Eh
Sum of electronic and thermal Energies -872.789566 Eh
Sum of electronic and thermal Enthalpies -872.788622 Eh
Sum of electronic and thermal Free Energies -872.852571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1359 -6.2379 -3.7985 7.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9608 -111.7674 -122.4764 -2.5299 -8.7503 -3.7062

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