GENERAL INFO

Title: 000013179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -580.413964165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3640 -1.8626 0.0025 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7668 -52.5667 -60.6098 3.7511 0.0017 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -580.413986842 Eh
Zero-point correction 0.141138 Eh
Thermal correction to Energy 0.153416 Eh
Thermal correction to Enthalpy 0.154360 Eh
Thermal correction to Gibbs Free Energy 0.101567 Eh
Sum of electronic and zero-point Energies -580.272849 Eh
Sum of electronic and thermal Energies -580.260571 Eh
Sum of electronic and thermal Enthalpies -580.259627 Eh
Sum of electronic and thermal Free Energies -580.312420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0112 1.7627 0.0023 4.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2445 -53.1696 -60.6102 1.6715 -0.0095 -0.0067

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