GENERAL INFO

Title: 000191812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -889.784993823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3269 -5.9619 0.1810 6.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4824 -99.2010 -102.7249 15.4967 -3.6126 2.2922

JOB |

Energies

Energy Value Units
SCF Done: -889.784983031 Eh
Zero-point correction 0.215846 Eh
Thermal correction to Energy 0.231505 Eh
Thermal correction to Enthalpy 0.232449 Eh
Thermal correction to Gibbs Free Energy 0.170524 Eh
Sum of electronic and zero-point Energies -889.569137 Eh
Sum of electronic and thermal Energies -889.553479 Eh
Sum of electronic and thermal Enthalpies -889.552534 Eh
Sum of electronic and thermal Free Energies -889.614459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3057 5.6247 2.0109 6.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8131 -98.6378 -103.3498 14.3409 5.1917 -0.6629

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