GENERAL INFO

Title: 000092410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2047.05042020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2118 -2.8707 -1.8820 3.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1734 -191.6401 -196.1511 6.0729 6.8448 -9.1542

JOB |

Energies

Energy Value Units
SCF Done: -2047.05034949 Eh
Zero-point correction 0.457254 Eh
Thermal correction to Energy 0.485647 Eh
Thermal correction to Enthalpy 0.486591 Eh
Thermal correction to Gibbs Free Energy 0.393282 Eh
Sum of electronic and zero-point Energies -2046.593095 Eh
Sum of electronic and thermal Energies -2046.564702 Eh
Sum of electronic and thermal Enthalpies -2046.563758 Eh
Sum of electronic and thermal Free Energies -2046.657067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1771 3.3049 0.9705 3.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0040 -195.6449 -190.9834 -8.4090 -4.9607 -8.9641

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