GENERAL INFO

Title: 000128952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -455.811717957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4206 0.5251 -1.5833 1.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9822 -61.4544 -50.8810 -15.3688 -0.4737 -3.1498

JOB |

Energies

Energy Value Units
SCF Done: -455.811711311 Eh
Zero-point correction 0.151041 Eh
Thermal correction to Energy 0.162078 Eh
Thermal correction to Enthalpy 0.163023 Eh
Thermal correction to Gibbs Free Energy 0.112442 Eh
Sum of electronic and zero-point Energies -455.660670 Eh
Sum of electronic and thermal Energies -455.649633 Eh
Sum of electronic and thermal Enthalpies -455.648689 Eh
Sum of electronic and thermal Free Energies -455.699269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3905 -0.0706 1.6737 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2945 -59.2664 -49.8930 14.2048 4.7306 -0.8763

Report data Creative Commons License
This HTML file Creative Commons License