GENERAL INFO

Title: 000006262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 O 2
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: -457.103844222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5323 0.3652 1.3401 1.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5463 -54.3062 -58.7392 -2.2083 1.5839 -4.9020

JOB |

Energies

Energy Value Units
SCF Done: -457.103877272 Eh
Zero-point correction 0.177339 Eh
Thermal correction to Energy 0.188614 Eh
Thermal correction to Enthalpy 0.189558 Eh
Thermal correction to Gibbs Free Energy 0.139527 Eh
Sum of electronic and zero-point Energies -456.926538 Eh
Sum of electronic and thermal Energies -456.915264 Eh
Sum of electronic and thermal Enthalpies -456.914319 Eh
Sum of electronic and thermal Free Energies -456.964350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5030 0.1105 -1.3955 1.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3152 -53.0753 -60.2607 2.1285 1.1216 3.7670

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