GENERAL INFO

Title: 000150871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -434.868585683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0886 2.0169 0.9797 5.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8116 -44.6752 -55.2502 -3.4401 3.5873 -1.7363

JOB |

Energies

Energy Value Units
SCF Done: -434.868585006 Eh
Zero-point correction 0.146515 Eh
Thermal correction to Energy 0.154922 Eh
Thermal correction to Enthalpy 0.155866 Eh
Thermal correction to Gibbs Free Energy 0.113288 Eh
Sum of electronic and zero-point Energies -434.722070 Eh
Sum of electronic and thermal Energies -434.713663 Eh
Sum of electronic and thermal Enthalpies -434.712719 Eh
Sum of electronic and thermal Free Energies -434.755297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1052 2.0232 0.8743 5.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8473 -44.7054 -55.4290 -3.7650 3.6053 -1.6941

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