GENERAL INFO

Title: 000093087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -381.895860952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9738 -4.6087 -0.6630 4.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2584 -57.5035 -48.2251 -4.6821 -0.5339 0.7724

JOB |

Energies

Energy Value Units
SCF Done: -381.895876617 Eh
Zero-point correction 0.171200 Eh
Thermal correction to Energy 0.181165 Eh
Thermal correction to Enthalpy 0.182109 Eh
Thermal correction to Gibbs Free Energy 0.135873 Eh
Sum of electronic and zero-point Energies -381.724676 Eh
Sum of electronic and thermal Energies -381.714712 Eh
Sum of electronic and thermal Enthalpies -381.713768 Eh
Sum of electronic and thermal Free Energies -381.760004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0925 -4.5860 1.2607 4.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5753 -59.0100 -48.7675 2.9453 -0.8696 1.5934

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