GENERAL INFO

Title: 000296389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N4O6
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: -1284.25099127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4711 0.2404 1.1020 6.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3918 -172.8574 -138.8702 1.3387 -1.7956 5.4350

JOB |

Energies

Energy Value Units
SCF Done: -1284.25100649 Eh
Zero-point correction 0.243880 Eh
Thermal correction to Energy 0.264741 Eh
Thermal correction to Enthalpy 0.265685 Eh
Thermal correction to Gibbs Free Energy 0.192234 Eh
Sum of electronic and zero-point Energies -1284.007127 Eh
Sum of electronic and thermal Energies -1283.986265 Eh
Sum of electronic and thermal Enthalpies -1283.985321 Eh
Sum of electronic and thermal Free Energies -1284.058773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4739 0.1263 1.1054 6.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0401 -167.7932 -144.1600 1.4291 -1.9550 -13.4627

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