GENERAL INFO

Title: 000239710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O4
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: -927.803050832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4227 4.1046 3.3840 10.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2255 -104.5574 -107.5857 -0.8309 -2.6727 0.1105

JOB |

Energies

Energy Value Units
SCF Done: -927.803011791 Eh
Zero-point correction 0.220405 Eh
Thermal correction to Energy 0.237176 Eh
Thermal correction to Enthalpy 0.238120 Eh
Thermal correction to Gibbs Free Energy 0.171990 Eh
Sum of electronic and zero-point Energies -927.582607 Eh
Sum of electronic and thermal Energies -927.565836 Eh
Sum of electronic and thermal Enthalpies -927.564891 Eh
Sum of electronic and thermal Free Energies -927.631022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6364 -3.9135 -2.9854 10.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5116 -107.6479 -105.2466 -4.9603 0.6428 0.7827

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