GENERAL INFO

Title: 000096002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64652
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: -381.958377072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8234 -1.5733 -2.3470 3.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9879 -49.5429 -51.4570 -6.2104 -6.4231 -2.4510

JOB |

Energies

Energy Value Units
SCF Done: -381.958392345 Eh
Zero-point correction 0.171942 Eh
Thermal correction to Energy 0.182203 Eh
Thermal correction to Enthalpy 0.183147 Eh
Thermal correction to Gibbs Free Energy 0.135617 Eh
Sum of electronic and zero-point Energies -381.786451 Eh
Sum of electronic and thermal Energies -381.776189 Eh
Sum of electronic and thermal Enthalpies -381.775245 Eh
Sum of electronic and thermal Free Energies -381.822775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6510 -0.0525 -2.9292 3.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0314 -47.9907 -54.2181 -1.2419 8.6921 0.5955

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