GENERAL INFO

Title: 000096033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 O 1
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: -395.612998312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7890 -0.5812 -2.4945 3.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8620 -43.1382 -46.2831 -17.2773 -1.1872 0.8423

JOB |

Energies

Energy Value Units
SCF Done: -395.612992065 Eh
Zero-point correction 0.116564 Eh
Thermal correction to Energy 0.125479 Eh
Thermal correction to Enthalpy 0.126424 Eh
Thermal correction to Gibbs Free Energy 0.081909 Eh
Sum of electronic and zero-point Energies -395.496428 Eh
Sum of electronic and thermal Energies -395.487513 Eh
Sum of electronic and thermal Enthalpies -395.486568 Eh
Sum of electronic and thermal Free Energies -395.531083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8360 0.5138 2.4749 3.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8711 -46.3597 -46.4349 18.2446 0.2986 0.7231

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