GENERAL INFO

Title: 000268101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O2
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: -854.881010938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7667 -2.4492 -0.8043 4.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2666 -91.5777 -116.3377 6.6983 14.2359 -3.5787

JOB |

Energies

Energy Value Units
SCF Done: -854.880987741 Eh
Zero-point correction 0.243299 Eh
Thermal correction to Energy 0.260382 Eh
Thermal correction to Enthalpy 0.261326 Eh
Thermal correction to Gibbs Free Energy 0.195017 Eh
Sum of electronic and zero-point Energies -854.637689 Eh
Sum of electronic and thermal Energies -854.620605 Eh
Sum of electronic and thermal Enthalpies -854.619661 Eh
Sum of electronic and thermal Free Energies -854.685971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5318 2.8627 -0.3999 4.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7188 -93.4897 -112.6249 8.5317 -13.9079 3.1991

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