GENERAL INFO

Title: 000145018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 N 6 O 3
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: -706.785229727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3272 -4.6805 -0.3254 9.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2550 -84.0081 -72.9441 -15.7300 -1.0204 0.8811

JOB |

Energies

Energy Value Units
SCF Done: -706.785229908 Eh
Zero-point correction 0.082607 Eh
Thermal correction to Energy 0.092496 Eh
Thermal correction to Enthalpy 0.093440 Eh
Thermal correction to Gibbs Free Energy 0.046149 Eh
Sum of electronic and zero-point Energies -706.702623 Eh
Sum of electronic and thermal Energies -706.692734 Eh
Sum of electronic and thermal Enthalpies -706.691790 Eh
Sum of electronic and thermal Free Energies -706.739081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3357 4.6561 -0.4374 9.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6387 -84.5337 -72.8906 -15.4506 1.3171 -1.1198

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