GENERAL INFO

Title: 000003496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 1 O 5 P 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: -890.527176844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2632 0.2618 0.3636 0.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6240 -63.0762 -75.8114 2.3793 1.2578 0.9819

JOB |

Energies

Energy Value Units
SCF Done: -890.527186221 Eh
Zero-point correction 0.126213 Eh
Thermal correction to Energy 0.138972 Eh
Thermal correction to Enthalpy 0.139916 Eh
Thermal correction to Gibbs Free Energy 0.085452 Eh
Sum of electronic and zero-point Energies -890.400974 Eh
Sum of electronic and thermal Energies -890.388215 Eh
Sum of electronic and thermal Enthalpies -890.387270 Eh
Sum of electronic and thermal Free Energies -890.441735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2507 -0.4081 0.2013 0.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6692 -75.0010 -63.7265 -2.1944 2.2222 -3.0668

Report data Creative Commons License
This HTML file Creative Commons License