GENERAL INFO

Title: 000032832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 3
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: -398.371740843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2423 0.1022 -3.5228 5.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7562 -44.9552 -40.7759 0.0807 -2.9460 -0.0791

JOB |

Energies

Energy Value Units
SCF Done: -398.371739006 Eh
Zero-point correction 0.108288 Eh
Thermal correction to Energy 0.115525 Eh
Thermal correction to Enthalpy 0.116469 Eh
Thermal correction to Gibbs Free Energy 0.075974 Eh
Sum of electronic and zero-point Energies -398.263451 Eh
Sum of electronic and thermal Energies -398.256214 Eh
Sum of electronic and thermal Enthalpies -398.255270 Eh
Sum of electronic and thermal Free Energies -398.295765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2615 -0.0045 3.5010 5.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5017 -44.9566 -40.9200 -0.0355 -2.5747 -0.0106

Report data Creative Commons License
This HTML file Creative Commons License