GENERAL INFO

Title: 000012437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12770
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: -381.957031421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.9927 -0.0004 3.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1958 -54.1747 -49.4493 -0.0004 -0.1278 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -381.957042810 Eh
Zero-point correction 0.171957 Eh
Thermal correction to Energy 0.182316 Eh
Thermal correction to Enthalpy 0.183261 Eh
Thermal correction to Gibbs Free Energy 0.136887 Eh
Sum of electronic and zero-point Energies -381.785086 Eh
Sum of electronic and thermal Energies -381.774726 Eh
Sum of electronic and thermal Enthalpies -381.773782 Eh
Sum of electronic and thermal Free Energies -381.820156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.9927 0.0000 3.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2030 -55.0372 -49.4420 0.0000 0.2647 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License