GENERAL INFO

Title: 000256048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO6S2
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: -1808.44661677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4694 0.6721 -1.0182 1.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4480 -146.1331 -145.7873 33.8522 12.3684 7.8862

JOB |

Energies

Energy Value Units
SCF Done: -1808.44654822 Eh
Zero-point correction 0.329693 Eh
Thermal correction to Energy 0.356335 Eh
Thermal correction to Enthalpy 0.357279 Eh
Thermal correction to Gibbs Free Energy 0.268756 Eh
Sum of electronic and zero-point Energies -1808.116855 Eh
Sum of electronic and thermal Energies -1808.090213 Eh
Sum of electronic and thermal Enthalpies -1808.089269 Eh
Sum of electronic and thermal Free Energies -1808.177792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6608 0.1186 0.9351 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6861 -165.1873 -145.6625 -35.4636 10.1782 -8.0619

Report data Creative Commons License
This HTML file Creative Commons License