GENERAL INFO

Title: 000228198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2S7
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: -3365.48552337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 -4.0840 1.2651 4.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4250 -187.8418 -187.2405 -1.1764 -3.4873 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -3365.48553111 Eh
Zero-point correction 0.273907 Eh
Thermal correction to Energy 0.301789 Eh
Thermal correction to Enthalpy 0.302733 Eh
Thermal correction to Gibbs Free Energy 0.209162 Eh
Sum of electronic and zero-point Energies -3365.211624 Eh
Sum of electronic and thermal Energies -3365.183742 Eh
Sum of electronic and thermal Enthalpies -3365.182798 Eh
Sum of electronic and thermal Free Energies -3365.276369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2753 0.0170 0.0274 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6218 -159.3790 -187.3477 0.1439 -0.1529 3.4964

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