GENERAL INFO

Title: 000082541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 6 S 3
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: -2191.93654447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0323 -1.1727 0.1082 1.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9037 -155.5347 -180.9462 -0.0476 -0.0467 0.8681

JOB |

Energies

Energy Value Units
SCF Done: -2191.93651088 Eh
Zero-point correction 0.361431 Eh
Thermal correction to Energy 0.391726 Eh
Thermal correction to Enthalpy 0.392670 Eh
Thermal correction to Gibbs Free Energy 0.288643 Eh
Sum of electronic and zero-point Energies -2191.575080 Eh
Sum of electronic and thermal Energies -2191.544785 Eh
Sum of electronic and thermal Enthalpies -2191.543841 Eh
Sum of electronic and thermal Free Energies -2191.647868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 -1.1777 0.0143 1.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9026 -155.6059 -180.4917 0.0773 -0.0424 -3.5381

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