GENERAL INFO

Title: 000285142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N4O
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: -490.061574198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3726 0.4412 4.4801 4.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4396 -58.7613 -64.0819 0.2196 5.5549 -1.2888

JOB |

Energies

Energy Value Units
SCF Done: -490.061585466 Eh
Zero-point correction 0.159385 Eh
Thermal correction to Energy 0.170144 Eh
Thermal correction to Enthalpy 0.171089 Eh
Thermal correction to Gibbs Free Energy 0.121660 Eh
Sum of electronic and zero-point Energies -489.902201 Eh
Sum of electronic and thermal Energies -489.891441 Eh
Sum of electronic and thermal Enthalpies -489.890497 Eh
Sum of electronic and thermal Free Energies -489.939925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1244 4.5154 -0.0046 4.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0683 -63.2347 -58.5719 6.3894 0.0382 -0.0154

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