GENERAL INFO

Title: 000095054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 6 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: -1093.54384690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8856 4.1842 3.6401 12.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6903 -134.9339 -138.4781 19.0623 14.8230 -1.1653

JOB |

Energies

Energy Value Units
SCF Done: -1093.54386488 Eh
Zero-point correction 0.255512 Eh
Thermal correction to Energy 0.274967 Eh
Thermal correction to Enthalpy 0.275911 Eh
Thermal correction to Gibbs Free Energy 0.205696 Eh
Sum of electronic and zero-point Energies -1093.288353 Eh
Sum of electronic and thermal Energies -1093.268898 Eh
Sum of electronic and thermal Enthalpies -1093.267954 Eh
Sum of electronic and thermal Free Energies -1093.338169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9645 5.3865 -0.0048 12.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4081 -137.6087 -135.7065 -24.7355 0.0683 0.0080

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