GENERAL INFO

Title: 000262735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O5S2
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: -1523.75508947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2625 -0.3526 1.1356 1.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6446 -113.9629 -112.5819 -0.9182 2.7795 -2.0459

JOB |

Energies

Energy Value Units
SCF Done: -1523.75506252 Eh
Zero-point correction 0.247432 Eh
Thermal correction to Energy 0.267944 Eh
Thermal correction to Enthalpy 0.268888 Eh
Thermal correction to Gibbs Free Energy 0.190356 Eh
Sum of electronic and zero-point Energies -1523.507630 Eh
Sum of electronic and thermal Energies -1523.487119 Eh
Sum of electronic and thermal Enthalpies -1523.486174 Eh
Sum of electronic and thermal Free Energies -1523.564706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 -1.1191 0.4082 1.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8385 -110.5831 -115.3117 -3.5017 -0.7299 -0.2734

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