GENERAL INFO

Title: 000097446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 8 S 2
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: -2211.47865805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7863 0.4106 0.3358 0.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3480 -197.5960 -216.6131 4.6226 -37.4926 -2.4416

JOB |

Energies

Energy Value Units
SCF Done: -2211.47861427 Eh
Zero-point correction 0.432901 Eh
Thermal correction to Energy 0.464735 Eh
Thermal correction to Enthalpy 0.465679 Eh
Thermal correction to Gibbs Free Energy 0.363610 Eh
Sum of electronic and zero-point Energies -2211.045714 Eh
Sum of electronic and thermal Energies -2211.013880 Eh
Sum of electronic and thermal Enthalpies -2211.012936 Eh
Sum of electronic and thermal Free Energies -2211.115004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7586 -0.3770 0.4278 0.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6170 -197.1313 -210.6231 7.9773 44.5274 1.5768

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