GENERAL INFO

Title: 000022903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 Cl 1 N 1 O 1 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: -1915.46103437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0810 -1.3213 -0.6323 2.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0675 -178.5632 -168.2432 -27.0510 -3.8978 1.8596

JOB |

Energies

Energy Value Units
SCF Done: -1915.46104657 Eh
Zero-point correction 0.412088 Eh
Thermal correction to Energy 0.438811 Eh
Thermal correction to Enthalpy 0.439756 Eh
Thermal correction to Gibbs Free Energy 0.350922 Eh
Sum of electronic and zero-point Energies -1915.048958 Eh
Sum of electronic and thermal Energies -1915.022235 Eh
Sum of electronic and thermal Enthalpies -1915.021291 Eh
Sum of electronic and thermal Free Energies -1915.110125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2640 1.0459 0.5074 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3301 -182.1586 -171.0076 25.4959 9.7380 -4.9284

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