GENERAL INFO

Title: 000255980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O6
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: -1079.34014247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0076 0.5602 -4.9425 5.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6463 -108.2653 -119.6968 6.7569 23.0451 0.6750

JOB |

Energies

Energy Value Units
SCF Done: -1079.34015596 Eh
Zero-point correction 0.250021 Eh
Thermal correction to Energy 0.270458 Eh
Thermal correction to Enthalpy 0.271402 Eh
Thermal correction to Gibbs Free Energy 0.196122 Eh
Sum of electronic and zero-point Energies -1079.090135 Eh
Sum of electronic and thermal Energies -1079.069698 Eh
Sum of electronic and thermal Enthalpies -1079.068754 Eh
Sum of electronic and thermal Free Energies -1079.144034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0020 -0.3200 -4.9650 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4338 -107.8171 -119.8826 5.4189 -21.8190 -0.6342

Report data Creative Commons License
This HTML file Creative Commons License