GENERAL INFO

Title: 000193925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 6 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: -783.165801014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0193 2.3396 -0.2441 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4656 -78.1294 -81.4868 0.0762 1.1468 -0.1921

JOB |

Energies

Energy Value Units
SCF Done: -783.165786350 Eh
Zero-point correction 0.104439 Eh
Thermal correction to Energy 0.118761 Eh
Thermal correction to Enthalpy 0.119705 Eh
Thermal correction to Gibbs Free Energy 0.061266 Eh
Sum of electronic and zero-point Energies -783.061347 Eh
Sum of electronic and thermal Energies -783.047025 Eh
Sum of electronic and thermal Enthalpies -783.046081 Eh
Sum of electronic and thermal Free Energies -783.104521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -2.3525 -0.0018 2.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4507 -77.9544 -81.5050 0.0058 -1.1987 0.0124

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