GENERAL INFO

Title: 000122757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -378.574027390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3802 0.1684 -1.1854 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6209 -46.2297 -40.9564 5.0284 1.4341 2.1922

JOB |

Energies

Energy Value Units
SCF Done: -378.574000828 Eh
Zero-point correction 0.120563 Eh
Thermal correction to Energy 0.128906 Eh
Thermal correction to Enthalpy 0.129850 Eh
Thermal correction to Gibbs Free Energy 0.087754 Eh
Sum of electronic and zero-point Energies -378.453438 Eh
Sum of electronic and thermal Energies -378.445095 Eh
Sum of electronic and thermal Enthalpies -378.444151 Eh
Sum of electronic and thermal Free Energies -378.486247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4169 -0.0631 1.1834 1.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8830 -45.8117 -42.3842 -4.2131 0.1789 -2.9737

Report data Creative Commons License
This HTML file Creative Commons License