GENERAL INFO

Title: 000131116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 1 N 1 O 5 S 2
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: -2576.80131279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4710 3.8796 5.1661 6.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9889 -233.0734 -200.3025 -46.5156 1.9892 4.3002

JOB |

Energies

Energy Value Units
SCF Done: -2576.80131146 Eh
Zero-point correction 0.441490 Eh
Thermal correction to Energy 0.474615 Eh
Thermal correction to Enthalpy 0.475559 Eh
Thermal correction to Gibbs Free Energy 0.375114 Eh
Sum of electronic and zero-point Energies -2576.359822 Eh
Sum of electronic and thermal Energies -2576.326697 Eh
Sum of electronic and thermal Enthalpies -2576.325753 Eh
Sum of electronic and thermal Free Energies -2576.426198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4704 -5.7933 1.4959 6.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2590 -223.1968 -219.8151 -32.4480 -26.9050 -24.1684

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