GENERAL INFO

Title: 000269378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O8S
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: -1887.60883630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8408 -0.1919 0.0997 2.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9836 -188.5604 -196.0563 14.6309 2.2321 5.0418

JOB |

Energies

Energy Value Units
SCF Done: -1887.60879309 Eh
Zero-point correction 0.405682 Eh
Thermal correction to Energy 0.437369 Eh
Thermal correction to Enthalpy 0.438313 Eh
Thermal correction to Gibbs Free Energy 0.333420 Eh
Sum of electronic and zero-point Energies -1887.203111 Eh
Sum of electronic and thermal Energies -1887.171424 Eh
Sum of electronic and thermal Enthalpies -1887.170480 Eh
Sum of electronic and thermal Free Energies -1887.275373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7541 0.6295 -0.3654 2.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4592 -183.1650 -195.8902 -19.9179 3.0390 3.2375

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