GENERAL INFO

Title: 000221501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N5O4
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: -1035.84278793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 4.9942 -0.0031 5.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7643 -117.7177 -115.2092 -6.9397 0.0018 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1035.84278761 Eh
Zero-point correction 0.205432 Eh
Thermal correction to Energy 0.222287 Eh
Thermal correction to Enthalpy 0.223231 Eh
Thermal correction to Gibbs Free Energy 0.158280 Eh
Sum of electronic and zero-point Energies -1035.637356 Eh
Sum of electronic and thermal Energies -1035.620500 Eh
Sum of electronic and thermal Enthalpies -1035.619556 Eh
Sum of electronic and thermal Free Energies -1035.684508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8526 -4.9931 -0.0013 5.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7543 -117.6214 -115.2092 -7.0478 0.0024 -0.0065

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