GENERAL INFO

Title: 000248662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O8S
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: -1698.28487725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6839 -3.0274 2.2651 6.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3770 -166.5047 -177.5936 1.6970 -10.1532 3.8605

JOB |

Energies

Energy Value Units
SCF Done: -1698.28493633 Eh
Zero-point correction 0.397851 Eh
Thermal correction to Energy 0.425432 Eh
Thermal correction to Enthalpy 0.426377 Eh
Thermal correction to Gibbs Free Energy 0.337344 Eh
Sum of electronic and zero-point Energies -1697.887086 Eh
Sum of electronic and thermal Energies -1697.859504 Eh
Sum of electronic and thermal Enthalpies -1697.858560 Eh
Sum of electronic and thermal Free Energies -1697.947593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4438 0.5727 -2.5049 6.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6484 -168.1954 -169.7049 5.1812 10.8617 11.7692

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