GENERAL INFO

Title: 000097279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63666
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: -378.572088710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9784 -1.7012 1.6858 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2140 -48.5776 -39.8916 0.4329 4.0511 0.4423

JOB |

Energies

Energy Value Units
SCF Done: -378.572069271 Eh
Zero-point correction 0.120727 Eh
Thermal correction to Energy 0.129310 Eh
Thermal correction to Enthalpy 0.130254 Eh
Thermal correction to Gibbs Free Energy 0.086214 Eh
Sum of electronic and zero-point Energies -378.451343 Eh
Sum of electronic and thermal Energies -378.442760 Eh
Sum of electronic and thermal Enthalpies -378.441816 Eh
Sum of electronic and thermal Free Energies -378.485856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0341 -1.8820 1.4430 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9672 -48.6549 -40.3498 -0.0347 3.4988 -0.4385

Report data Creative Commons License
This HTML file Creative Commons License