GENERAL INFO

Title: 000097440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63034
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: -455.844202362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5896 0.0451 -0.3564 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8359 -68.0838 -52.2317 -1.2025 0.6027 -1.2229

JOB |

Energies

Energy Value Units
SCF Done: -455.844203942 Eh
Zero-point correction 0.152389 Eh
Thermal correction to Energy 0.162814 Eh
Thermal correction to Enthalpy 0.163758 Eh
Thermal correction to Gibbs Free Energy 0.115227 Eh
Sum of electronic and zero-point Energies -455.691815 Eh
Sum of electronic and thermal Energies -455.681390 Eh
Sum of electronic and thermal Enthalpies -455.680446 Eh
Sum of electronic and thermal Free Energies -455.728977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5880 -0.0056 0.3660 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1166 -68.1701 -52.1934 0.7427 0.6124 0.9937

Report data Creative Commons License
This HTML file Creative Commons License