GENERAL INFO

Title: 000065971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 Cl 1 N 2 O 4 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: -2234.05832826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6052 1.1763 3.9376 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4332 -191.7680 -218.8100 8.1878 17.3517 11.2819

JOB |

Energies

Energy Value Units
SCF Done: -2234.05836544 Eh
Zero-point correction 0.444544 Eh
Thermal correction to Energy 0.477191 Eh
Thermal correction to Enthalpy 0.478135 Eh
Thermal correction to Gibbs Free Energy 0.373209 Eh
Sum of electronic and zero-point Energies -2233.613821 Eh
Sum of electronic and thermal Energies -2233.581175 Eh
Sum of electronic and thermal Enthalpies -2233.580230 Eh
Sum of electronic and thermal Free Energies -2233.685157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3721 1.5122 3.9101 4.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7295 -193.3711 -219.1558 12.7922 17.7705 8.8365

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