GENERAL INFO

Title: 000019942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 5 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: -504.973488735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3392 0.0430 -0.0360 0.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6432 -43.8756 -60.2440 -0.1283 -0.0684 -0.5696

JOB |

Energies

Energy Value Units
SCF Done: -504.973486856 Eh
Zero-point correction 0.127845 Eh
Thermal correction to Energy 0.137205 Eh
Thermal correction to Enthalpy 0.138149 Eh
Thermal correction to Gibbs Free Energy 0.093316 Eh
Sum of electronic and zero-point Energies -504.845642 Eh
Sum of electronic and thermal Energies -504.836282 Eh
Sum of electronic and thermal Enthalpies -504.835338 Eh
Sum of electronic and thermal Free Energies -504.880171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3408 -0.0406 0.0204 0.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6114 -43.8737 -60.2552 0.2439 0.0305 -0.0581

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