GENERAL INFO

Title: 000123118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -318.213864970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3549 2.1045 0.1353 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5072 -31.9843 -35.1860 -3.1736 -1.6378 -1.0871

JOB |

Energies

Energy Value Units
SCF Done: -318.213862951 Eh
Zero-point correction 0.081091 Eh
Thermal correction to Energy 0.087746 Eh
Thermal correction to Enthalpy 0.088690 Eh
Thermal correction to Gibbs Free Energy 0.049989 Eh
Sum of electronic and zero-point Energies -318.132772 Eh
Sum of electronic and thermal Energies -318.126117 Eh
Sum of electronic and thermal Enthalpies -318.125173 Eh
Sum of electronic and thermal Free Energies -318.163873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3834 2.0916 0.2263 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5438 -31.9872 -35.2516 -3.0578 -1.6311 -0.9673

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