GENERAL INFO

Title: 000215600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2S2
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: -1391.68976181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2889 -0.0017 -2.3980 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2465 -94.1130 -108.9814 0.3937 -6.8229 -1.5776

JOB |

Energies

Energy Value Units
SCF Done: -1391.68975160 Eh
Zero-point correction 0.263202 Eh
Thermal correction to Energy 0.278818 Eh
Thermal correction to Enthalpy 0.279762 Eh
Thermal correction to Gibbs Free Energy 0.219974 Eh
Sum of electronic and zero-point Energies -1391.426550 Eh
Sum of electronic and thermal Energies -1391.410933 Eh
Sum of electronic and thermal Enthalpies -1391.409989 Eh
Sum of electronic and thermal Free Energies -1391.469778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4166 -0.0858 -2.3232 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0687 -94.0037 -109.8785 0.9185 6.3918 1.0548

Report data Creative Commons License
This HTML file Creative Commons License