GENERAL INFO

Title: 000131275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 Cl 1 N 2 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2084.31362052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1173 -11.3320 -5.4574 12.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5634 -127.1429 -178.7061 -17.1746 9.4027 8.2449

JOB |

Energies

Energy Value Units
SCF Done: -2084.31344200 Eh
Zero-point correction 0.455224 Eh
Thermal correction to Energy 0.483311 Eh
Thermal correction to Enthalpy 0.484255 Eh
Thermal correction to Gibbs Free Energy 0.395632 Eh
Sum of electronic and zero-point Energies -2083.858218 Eh
Sum of electronic and thermal Energies -2083.830131 Eh
Sum of electronic and thermal Enthalpies -2083.829187 Eh
Sum of electronic and thermal Free Energies -2083.917810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5973 12.5473 1.2081 12.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0940 -129.4893 -175.6228 12.2307 -17.3277 -10.5286

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