GENERAL INFO

Title: 000259717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O10S
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: -1771.50886439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8066 -2.5237 -3.3591 4.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9222 -164.8651 -149.6922 -13.8486 -10.0734 4.4372

JOB |

Energies

Energy Value Units
SCF Done: -1771.50874655 Eh
Zero-point correction 0.368815 Eh
Thermal correction to Energy 0.400652 Eh
Thermal correction to Enthalpy 0.401596 Eh
Thermal correction to Gibbs Free Energy 0.298724 Eh
Sum of electronic and zero-point Energies -1771.139932 Eh
Sum of electronic and thermal Energies -1771.108094 Eh
Sum of electronic and thermal Enthalpies -1771.107150 Eh
Sum of electronic and thermal Free Energies -1771.210023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1381 0.6983 3.9817 4.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5107 -167.3469 -151.5199 8.5185 15.3695 -4.9531

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