GENERAL INFO

Title: 000227799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O7
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: -1150.65893287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9675 -1.4811 1.4588 2.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7567 -142.9733 -120.4261 6.1190 1.0054 1.0519

JOB |

Energies

Energy Value Units
SCF Done: -1150.65890917 Eh
Zero-point correction 0.184647 Eh
Thermal correction to Energy 0.203042 Eh
Thermal correction to Enthalpy 0.203986 Eh
Thermal correction to Gibbs Free Energy 0.134444 Eh
Sum of electronic and zero-point Energies -1150.474263 Eh
Sum of electronic and thermal Energies -1150.455867 Eh
Sum of electronic and thermal Enthalpies -1150.454923 Eh
Sum of electronic and thermal Free Energies -1150.524465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0231 -1.3022 -1.5858 2.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1089 -142.1119 -120.9814 -4.4363 0.4636 -3.1265

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