GENERAL INFO

Title: 000117919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93268
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: -457.100882327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2177 -3.2990 -3.9278 5.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8672 -55.1937 -54.8972 -12.3297 2.9365 -0.8867

JOB |

Energies

Energy Value Units
SCF Done: -457.100894657 Eh
Zero-point correction 0.177551 Eh
Thermal correction to Energy 0.188765 Eh
Thermal correction to Enthalpy 0.189710 Eh
Thermal correction to Gibbs Free Energy 0.138896 Eh
Sum of electronic and zero-point Energies -456.923343 Eh
Sum of electronic and thermal Energies -456.912129 Eh
Sum of electronic and thermal Enthalpies -456.911185 Eh
Sum of electronic and thermal Free Energies -456.961998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1667 -4.3068 2.8262 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7332 -56.1171 -54.6144 11.1664 6.3339 -0.0820

Report data Creative Commons License
This HTML file Creative Commons License