GENERAL INFO

Title: 000011595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7089
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: -381.992151378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0611 3.5686 -2.5765 4.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2920 -49.9007 -50.8867 -6.0412 8.2496 -0.5189

JOB |

Energies

Energy Value Units
SCF Done: -381.992131387 Eh
Zero-point correction 0.173378 Eh
Thermal correction to Energy 0.183673 Eh
Thermal correction to Enthalpy 0.184618 Eh
Thermal correction to Gibbs Free Energy 0.136860 Eh
Sum of electronic and zero-point Energies -381.818753 Eh
Sum of electronic and thermal Energies -381.808458 Eh
Sum of electronic and thermal Enthalpies -381.807514 Eh
Sum of electronic and thermal Free Energies -381.855271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1132 -4.3897 -0.3076 4.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2036 -50.3070 -50.8885 -9.5510 -4.0266 0.0409

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