GENERAL INFO

Title: 000191225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 6 O 4
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: -1245.98798321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9009 2.0985 -0.4215 3.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7612 -150.5576 -152.1153 2.4142 18.1847 2.3674

JOB |

Energies

Energy Value Units
SCF Done: -1245.98798427 Eh
Zero-point correction 0.294472 Eh
Thermal correction to Energy 0.316583 Eh
Thermal correction to Enthalpy 0.317527 Eh
Thermal correction to Gibbs Free Energy 0.238416 Eh
Sum of electronic and zero-point Energies -1245.693512 Eh
Sum of electronic and thermal Energies -1245.671401 Eh
Sum of electronic and thermal Enthalpies -1245.670457 Eh
Sum of electronic and thermal Free Energies -1245.749568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8528 -1.6292 1.4824 3.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0125 -154.0184 -149.8940 -12.9082 -14.7374 -0.7621

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