GENERAL INFO

Title: 000262738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3S2
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: -1374.64469819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4227 -1.0524 -0.7377 1.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1225 -101.5517 -104.3927 12.8601 -1.0164 -1.6660

JOB |

Energies

Energy Value Units
SCF Done: -1374.64463782 Eh
Zero-point correction 0.261366 Eh
Thermal correction to Energy 0.279388 Eh
Thermal correction to Enthalpy 0.280332 Eh
Thermal correction to Gibbs Free Energy 0.210418 Eh
Sum of electronic and zero-point Energies -1374.383272 Eh
Sum of electronic and thermal Energies -1374.365250 Eh
Sum of electronic and thermal Enthalpies -1374.364306 Eh
Sum of electronic and thermal Free Energies -1374.434219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4082 -0.1521 1.2806 1.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8919 -103.0429 -103.4937 -5.5783 -10.2484 1.1668

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