GENERAL INFO

Title: 000019470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 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: -380.719196379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4962 -2.7670 -2.3446 3.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5306 -52.3800 -49.9978 -0.3222 0.0912 -1.5447

JOB |

Energies

Energy Value Units
SCF Done: -380.719192960 Eh
Zero-point correction 0.149495 Eh
Thermal correction to Energy 0.158701 Eh
Thermal correction to Enthalpy 0.159645 Eh
Thermal correction to Gibbs Free Energy 0.115327 Eh
Sum of electronic and zero-point Energies -380.569698 Eh
Sum of electronic and thermal Energies -380.560492 Eh
Sum of electronic and thermal Enthalpies -380.559548 Eh
Sum of electronic and thermal Free Energies -380.603866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 3.4120 1.2374 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6462 -52.9162 -48.8586 0.2749 -0.5673 0.1377

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