GENERAL INFO

Title: 000093950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 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: -984.087798415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6589 5.8623 0.6206 8.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1123 -152.5746 -119.8353 -2.2717 7.6719 -0.2737

JOB |

Energies

Energy Value Units
SCF Done: -984.087774243 Eh
Zero-point correction 0.236550 Eh
Thermal correction to Energy 0.256984 Eh
Thermal correction to Enthalpy 0.257928 Eh
Thermal correction to Gibbs Free Energy 0.183309 Eh
Sum of electronic and zero-point Energies -983.851225 Eh
Sum of electronic and thermal Energies -983.830790 Eh
Sum of electronic and thermal Enthalpies -983.829846 Eh
Sum of electronic and thermal Free Energies -983.904465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6409 -5.8207 -1.0534 8.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6695 -152.7946 -119.9046 3.4429 -7.3990 -2.6115

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