GENERAL INFO

Title: 000085085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 O 6 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: -1766.01863037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2877 -0.0821 4.6036 7.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1787 -133.4540 -149.1359 -14.3416 -6.1635 -5.5676

JOB |

Energies

Energy Value Units
SCF Done: -1766.01870529 Eh
Zero-point correction 0.285232 Eh
Thermal correction to Energy 0.310973 Eh
Thermal correction to Enthalpy 0.311917 Eh
Thermal correction to Gibbs Free Energy 0.226548 Eh
Sum of electronic and zero-point Energies -1765.733473 Eh
Sum of electronic and thermal Energies -1765.707733 Eh
Sum of electronic and thermal Enthalpies -1765.706789 Eh
Sum of electronic and thermal Free Energies -1765.792157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5604 -0.8441 5.2580 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7352 -136.2813 -147.8752 -12.8362 -3.4387 9.8013

Report data Creative Commons License
This HTML file Creative Commons License