GENERAL INFO

Title: 000097357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63606
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: -455.876114452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0244 -0.5824 1.3579 2.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2361 -50.9878 -57.0530 0.5571 1.7073 3.6285

JOB |

Energies

Energy Value Units
SCF Done: -455.876089716 Eh
Zero-point correction 0.155786 Eh
Thermal correction to Energy 0.165064 Eh
Thermal correction to Enthalpy 0.166008 Eh
Thermal correction to Gibbs Free Energy 0.120880 Eh
Sum of electronic and zero-point Energies -455.720303 Eh
Sum of electronic and thermal Energies -455.711026 Eh
Sum of electronic and thermal Enthalpies -455.710082 Eh
Sum of electronic and thermal Free Energies -455.755210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1189 1.0439 0.8380 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2325 -54.5121 -53.6767 0.2170 -0.9234 -4.6958

Report data Creative Commons License
This HTML file Creative Commons License