GENERAL INFO

Title: 000213965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N3O2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -470.957003502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9409 -0.6153 2.0488 9.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2593 -37.9645 -50.0570 -0.3217 0.8306 2.0664

JOB |

Energies

Energy Value Units
SCF Done: -470.957016411 Eh
Zero-point correction 0.130770 Eh
Thermal correction to Energy 0.140190 Eh
Thermal correction to Enthalpy 0.141134 Eh
Thermal correction to Gibbs Free Energy 0.096390 Eh
Sum of electronic and zero-point Energies -470.826246 Eh
Sum of electronic and thermal Energies -470.816827 Eh
Sum of electronic and thermal Enthalpies -470.815882 Eh
Sum of electronic and thermal Free Energies -470.860627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3653 0.7666 1.3250 8.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5414 -38.3805 -49.8974 -0.1463 0.4267 -3.0842

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