GENERAL INFO

Title: 000267496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165125
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: -930.014792616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0546 8.1237 0.0203 8.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3803 -116.6222 -121.0129 10.0731 0.0074 -0.0300

JOB |

Energies

Energy Value Units
SCF Done: -930.014792804 Eh
Zero-point correction 0.247969 Eh
Thermal correction to Energy 0.265504 Eh
Thermal correction to Enthalpy 0.266448 Eh
Thermal correction to Gibbs Free Energy 0.199925 Eh
Sum of electronic and zero-point Energies -929.766824 Eh
Sum of electronic and thermal Energies -929.749289 Eh
Sum of electronic and thermal Enthalpies -929.748345 Eh
Sum of electronic and thermal Free Energies -929.814868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 8.1239 0.0010 8.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5051 -116.3286 -121.0127 -9.8019 -0.0029 -0.0002

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