GENERAL INFO

Title: 000296102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O3
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: -930.032043487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8334 -3.9118 2.3334 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5602 -94.5698 -131.4458 -10.2028 2.7614 -11.2978

JOB |

Energies

Energy Value Units
SCF Done: -930.032018627 Eh
Zero-point correction 0.247913 Eh
Thermal correction to Energy 0.266998 Eh
Thermal correction to Enthalpy 0.267942 Eh
Thermal correction to Gibbs Free Energy 0.198460 Eh
Sum of electronic and zero-point Energies -929.784105 Eh
Sum of electronic and thermal Energies -929.765020 Eh
Sum of electronic and thermal Enthalpies -929.764076 Eh
Sum of electronic and thermal Free Energies -929.833558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2968 -3.9878 -1.9655 4.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3525 -95.6203 -133.4201 12.0749 1.5510 7.1597

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