GENERAL INFO

Title: 000027824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18269
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: -381.896516946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8002 3.9296 -2.0190 4.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6441 -53.3860 -51.5235 3.7881 -2.3041 3.9907

JOB |

Energies

Energy Value Units
SCF Done: -381.896504903 Eh
Zero-point correction 0.170534 Eh
Thermal correction to Energy 0.180655 Eh
Thermal correction to Enthalpy 0.181599 Eh
Thermal correction to Gibbs Free Energy 0.134917 Eh
Sum of electronic and zero-point Energies -381.725971 Eh
Sum of electronic and thermal Energies -381.715850 Eh
Sum of electronic and thermal Enthalpies -381.714905 Eh
Sum of electronic and thermal Free Energies -381.761588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9955 -4.3116 0.4344 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0340 -55.5204 -48.9056 -4.6899 0.5622 1.4442

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