GENERAL INFO

Title: 000254382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5O4
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: -768.374264719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8678 0.7694 3.6324 4.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5413 -96.5684 -80.2600 6.8763 8.9744 2.1048

JOB |

Energies

Energy Value Units
SCF Done: -768.374217421 Eh
Zero-point correction 0.144835 Eh
Thermal correction to Energy 0.158198 Eh
Thermal correction to Enthalpy 0.159142 Eh
Thermal correction to Gibbs Free Energy 0.104316 Eh
Sum of electronic and zero-point Energies -768.229382 Eh
Sum of electronic and thermal Energies -768.216020 Eh
Sum of electronic and thermal Enthalpies -768.215075 Eh
Sum of electronic and thermal Free Energies -768.269901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7702 1.4717 -3.4879 4.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9706 -94.6693 -81.4569 -9.1198 7.2289 -4.9014

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