GENERAL INFO

Title: 000257594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3S2
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: -1427.53851375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7677 -0.3214 0.3219 0.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6113 -105.5578 -109.4814 -2.5052 -0.5286 4.4426

JOB |

Energies

Energy Value Units
SCF Done: -1427.53842266 Eh
Zero-point correction 0.236226 Eh
Thermal correction to Energy 0.253291 Eh
Thermal correction to Enthalpy 0.254235 Eh
Thermal correction to Gibbs Free Energy 0.187247 Eh
Sum of electronic and zero-point Energies -1427.302197 Eh
Sum of electronic and thermal Energies -1427.285132 Eh
Sum of electronic and thermal Enthalpies -1427.284187 Eh
Sum of electronic and thermal Free Energies -1427.351176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7702 -0.4470 -0.0609 0.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7377 -112.2942 -102.6334 -1.0219 -3.0079 0.2348

Report data Creative Commons License
This HTML file Creative Commons License