GENERAL INFO

Title: 000266920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N5O4
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: -997.947346033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 -6.4661 -0.0127 6.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5023 -111.6390 -116.5917 -12.8655 -0.0505 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -997.947344929 Eh
Zero-point correction 0.203130 Eh
Thermal correction to Energy 0.219844 Eh
Thermal correction to Enthalpy 0.220788 Eh
Thermal correction to Gibbs Free Energy 0.156684 Eh
Sum of electronic and zero-point Energies -997.744215 Eh
Sum of electronic and thermal Energies -997.727501 Eh
Sum of electronic and thermal Enthalpies -997.726557 Eh
Sum of electronic and thermal Free Energies -997.790661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2666 -6.4638 -0.0109 6.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7571 -110.9785 -116.5918 -11.9779 -0.0453 -0.0106

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