GENERAL INFO

Title: 000091034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 Cl 1 N 3 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: -2027.17304013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5363 4.9840 1.9298 5.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1639 -197.0963 -185.0288 16.1580 -7.5395 1.2323

JOB |

Energies

Energy Value Units
SCF Done: -2027.17294914 Eh
Zero-point correction 0.470519 Eh
Thermal correction to Energy 0.498481 Eh
Thermal correction to Enthalpy 0.499425 Eh
Thermal correction to Gibbs Free Energy 0.405106 Eh
Sum of electronic and zero-point Energies -2026.702431 Eh
Sum of electronic and thermal Energies -2026.674468 Eh
Sum of electronic and thermal Enthalpies -2026.673524 Eh
Sum of electronic and thermal Free Energies -2026.767844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3629 -5.1581 -1.5679 5.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4786 -193.8075 -185.6170 -16.6327 8.6980 1.9596

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