GENERAL INFO

Title: 000186832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 O 1
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: -303.391523138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8241 -2.2337 1.8572 4.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6572 -35.7903 -38.2868 -2.8075 4.4874 1.2771

JOB |

Energies

Energy Value Units
SCF Done: -303.391509926 Eh
Zero-point correction 0.114739 Eh
Thermal correction to Energy 0.122304 Eh
Thermal correction to Enthalpy 0.123248 Eh
Thermal correction to Gibbs Free Energy 0.082490 Eh
Sum of electronic and zero-point Energies -303.276771 Eh
Sum of electronic and thermal Energies -303.269206 Eh
Sum of electronic and thermal Enthalpies -303.268262 Eh
Sum of electronic and thermal Free Energies -303.309020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2235 2.1648 0.7341 4.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8066 -36.1163 -36.0348 3.6741 0.6973 -0.1490

Report data Creative Commons License
This HTML file Creative Commons License