GENERAL INFO

Title: 000136441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 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: -322.014006010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5770 0.7651 1.5268 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2015 -36.5997 -34.2946 -2.3397 -2.1963 0.9882

JOB |

Energies

Energy Value Units
SCF Done: -322.014002947 Eh
Zero-point correction 0.080586 Eh
Thermal correction to Energy 0.086974 Eh
Thermal correction to Enthalpy 0.087918 Eh
Thermal correction to Gibbs Free Energy 0.049328 Eh
Sum of electronic and zero-point Energies -321.933417 Eh
Sum of electronic and thermal Energies -321.927029 Eh
Sum of electronic and thermal Enthalpies -321.926085 Eh
Sum of electronic and thermal Free Energies -321.964675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5448 -0.6259 1.6597 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0523 -36.5947 -34.3158 -0.3301 -3.2673 -0.6853

Report data Creative Commons License
This HTML file Creative Commons License