GENERAL INFO

Title: 000135731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68715
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: -378.572145542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7475 3.4698 0.2791 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4871 -43.6175 -42.6421 -2.8233 2.6777 4.0472

JOB |

Energies

Energy Value Units
SCF Done: -378.572137884 Eh
Zero-point correction 0.120092 Eh
Thermal correction to Energy 0.128668 Eh
Thermal correction to Enthalpy 0.129612 Eh
Thermal correction to Gibbs Free Energy 0.087300 Eh
Sum of electronic and zero-point Energies -378.452046 Eh
Sum of electronic and thermal Energies -378.443470 Eh
Sum of electronic and thermal Enthalpies -378.442526 Eh
Sum of electronic and thermal Free Energies -378.484838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6680 -3.4760 -0.3847 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1411 -44.2748 -42.6197 2.4864 -1.9637 3.7517

Report data Creative Commons License
This HTML file Creative Commons License