GENERAL INFO

Title: 000096485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 O 2
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: -470.698641216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4359 4.0905 0.5410 7.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0334 -57.5289 -50.8661 -1.0667 0.2213 -0.9169

JOB |

Energies

Energy Value Units
SCF Done: -470.698645425 Eh
Zero-point correction 0.121865 Eh
Thermal correction to Energy 0.130066 Eh
Thermal correction to Enthalpy 0.131010 Eh
Thermal correction to Gibbs Free Energy 0.088048 Eh
Sum of electronic and zero-point Energies -470.576781 Eh
Sum of electronic and thermal Energies -470.568579 Eh
Sum of electronic and thermal Enthalpies -470.567635 Eh
Sum of electronic and thermal Free Energies -470.610597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4742 -4.0419 0.4405 7.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6532 -57.8925 -50.8418 -1.5723 -0.2334 0.8269

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