GENERAL INFO

Title: 000260900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O9S
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: -1886.43767079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2851 0.4122 -0.8652 0.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5423 -162.1321 -197.0606 -0.4792 12.5796 16.4041

JOB |

Energies

Energy Value Units
SCF Done: -1886.43754553 Eh
Zero-point correction 0.397744 Eh
Thermal correction to Energy 0.428485 Eh
Thermal correction to Enthalpy 0.429430 Eh
Thermal correction to Gibbs Free Energy 0.329931 Eh
Sum of electronic and zero-point Energies -1886.039801 Eh
Sum of electronic and thermal Energies -1886.009060 Eh
Sum of electronic and thermal Enthalpies -1886.008116 Eh
Sum of electronic and thermal Free Energies -1886.107615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 0.1744 -0.9195 0.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3513 -158.0246 -200.9293 2.9477 14.6819 5.8279

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