GENERAL INFO

Title: 000036677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 3
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: -930.041425906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9767 -0.6488 -1.3681 3.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6882 -91.5131 -125.3695 -1.5999 -8.7324 -0.7811

JOB |

Energies

Energy Value Units
SCF Done: -930.041402780 Eh
Zero-point correction 0.250389 Eh
Thermal correction to Energy 0.268107 Eh
Thermal correction to Enthalpy 0.269051 Eh
Thermal correction to Gibbs Free Energy 0.199110 Eh
Sum of electronic and zero-point Energies -929.791013 Eh
Sum of electronic and thermal Energies -929.773296 Eh
Sum of electronic and thermal Enthalpies -929.772352 Eh
Sum of electronic and thermal Free Energies -929.842293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9708 0.6889 1.3612 3.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7074 -91.6895 -125.2418 1.9265 8.6480 -2.0850

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