GENERAL INFO

Title: 000119173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 6 S 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: -1886.06279319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0322 -3.8003 -2.9940 5.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0990 -164.1933 -159.2586 -21.7597 18.0774 -8.4260

JOB |

Energies

Energy Value Units
SCF Done: -1886.06275550 Eh
Zero-point correction 0.369297 Eh
Thermal correction to Energy 0.396008 Eh
Thermal correction to Enthalpy 0.396952 Eh
Thermal correction to Gibbs Free Energy 0.307656 Eh
Sum of electronic and zero-point Energies -1885.693459 Eh
Sum of electronic and thermal Energies -1885.666748 Eh
Sum of electronic and thermal Enthalpies -1885.665804 Eh
Sum of electronic and thermal Free Energies -1885.755100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0907 -3.6045 -3.1894 5.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8009 -160.8589 -159.6744 -23.2554 16.5160 -8.2199

Report data Creative Commons License
This HTML file Creative Commons License