GENERAL INFO

Title: 000131766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75030
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: -455.922524164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6854 1.4921 -0.6097 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1188 -53.9062 -54.0900 -6.2048 -2.6027 -1.0958

JOB |

Energies

Energy Value Units
SCF Done: -455.922547415 Eh
Zero-point correction 0.158381 Eh
Thermal correction to Energy 0.166845 Eh
Thermal correction to Enthalpy 0.167790 Eh
Thermal correction to Gibbs Free Energy 0.125002 Eh
Sum of electronic and zero-point Energies -455.764166 Eh
Sum of electronic and thermal Energies -455.755702 Eh
Sum of electronic and thermal Enthalpies -455.754758 Eh
Sum of electronic and thermal Free Energies -455.797546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6471 -1.5658 -0.5924 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9736 -54.2237 -54.1389 -6.1820 2.6105 1.0912

Report data Creative Commons License
This HTML file Creative Commons License