GENERAL INFO

Title: 000180150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 2 O 5 P 1 S 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: -1418.75707820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4979 -3.3530 -0.1790 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2805 -103.0575 -94.2362 6.9269 8.3899 1.4600

JOB |

Energies

Energy Value Units
SCF Done: -1418.75713171 Eh
Zero-point correction 0.135729 Eh
Thermal correction to Energy 0.150993 Eh
Thermal correction to Enthalpy 0.151937 Eh
Thermal correction to Gibbs Free Energy 0.091552 Eh
Sum of electronic and zero-point Energies -1418.621402 Eh
Sum of electronic and thermal Energies -1418.606139 Eh
Sum of electronic and thermal Enthalpies -1418.605195 Eh
Sum of electronic and thermal Free Energies -1418.665579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4075 -3.3725 -0.4049 3.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7128 -101.1894 -94.5718 -6.6227 6.6107 -3.4819

Report data Creative Commons License
This HTML file Creative Commons License