GENERAL INFO

Title: 000183454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 6 S 1
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: -1701.46363797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6273 -0.3569 3.8414 7.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1250 -163.7311 -166.3032 -9.1723 1.7165 -1.3493

JOB |

Energies

Energy Value Units
SCF Done: -1701.46350411 Eh
Zero-point correction 0.434000 Eh
Thermal correction to Energy 0.464502 Eh
Thermal correction to Enthalpy 0.465446 Eh
Thermal correction to Gibbs Free Energy 0.369528 Eh
Sum of electronic and zero-point Energies -1701.029504 Eh
Sum of electronic and thermal Energies -1700.999002 Eh
Sum of electronic and thermal Enthalpies -1700.998058 Eh
Sum of electronic and thermal Free Energies -1701.093976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8585 2.6218 2.2149 7.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7385 -167.2386 -166.1016 -5.3663 12.3496 2.9496

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