GENERAL INFO

Title: 000183453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113376
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: -1701.45992401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6076 5.2920 1.6229 5.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8608 -167.2861 -181.7839 17.3477 10.9952 -5.8841

JOB |

Energies

Energy Value Units
SCF Done: -1701.45990255 Eh
Zero-point correction 0.433867 Eh
Thermal correction to Energy 0.464582 Eh
Thermal correction to Enthalpy 0.465526 Eh
Thermal correction to Gibbs Free Energy 0.367053 Eh
Sum of electronic and zero-point Energies -1701.026036 Eh
Sum of electronic and thermal Energies -1700.995321 Eh
Sum of electronic and thermal Enthalpies -1700.994377 Eh
Sum of electronic and thermal Free Energies -1701.092849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2496 -5.2898 1.7213 5.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6327 -168.4274 -182.0201 15.4219 -10.8975 6.2944

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