GENERAL INFO

Title: 000059756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 6 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: -1945.84042795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0900 -0.1345 0.2779 1.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3649 -165.2159 -177.1491 -16.6821 21.4960 9.3840

JOB |

Energies

Energy Value Units
SCF Done: -1945.84042692 Eh
Zero-point correction 0.385172 Eh
Thermal correction to Energy 0.414843 Eh
Thermal correction to Enthalpy 0.415788 Eh
Thermal correction to Gibbs Free Energy 0.325902 Eh
Sum of electronic and zero-point Energies -1945.455255 Eh
Sum of electronic and thermal Energies -1945.425583 Eh
Sum of electronic and thermal Enthalpies -1945.424639 Eh
Sum of electronic and thermal Free Energies -1945.514525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0996 0.0645 0.2638 1.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0560 -163.3434 -176.3457 -15.3341 -21.6032 -7.9558

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