GENERAL INFO

Title: 000260680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O7S
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: -1777.72765629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4415 3.6490 -1.8581 4.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0779 -153.7435 -182.5992 -4.5854 0.3140 4.9151

JOB |

Energies

Energy Value Units
SCF Done: -1777.72758254 Eh
Zero-point correction 0.461404 Eh
Thermal correction to Energy 0.492723 Eh
Thermal correction to Enthalpy 0.493668 Eh
Thermal correction to Gibbs Free Energy 0.393655 Eh
Sum of electronic and zero-point Energies -1777.266179 Eh
Sum of electronic and thermal Energies -1777.234859 Eh
Sum of electronic and thermal Enthalpies -1777.233915 Eh
Sum of electronic and thermal Free Energies -1777.333928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2144 0.3962 2.5453 4.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6402 -175.2125 -182.5409 -14.1166 -2.9101 2.2842

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