GENERAL INFO

Title: 000282794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O7S
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: -1774.39118664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6442 3.4327 -3.0357 4.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6696 -190.4391 -162.3612 1.9316 -4.3699 -5.9292

JOB |

Energies

Energy Value Units
SCF Done: -1774.39112605 Eh
Zero-point correction 0.396831 Eh
Thermal correction to Energy 0.426334 Eh
Thermal correction to Enthalpy 0.427279 Eh
Thermal correction to Gibbs Free Energy 0.330045 Eh
Sum of electronic and zero-point Energies -1773.994295 Eh
Sum of electronic and thermal Energies -1773.964792 Eh
Sum of electronic and thermal Enthalpies -1773.963847 Eh
Sum of electronic and thermal Free Energies -1774.061081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5575 4.6859 1.1971 4.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3549 -167.6915 -185.2298 1.2150 -8.9588 -8.8656

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