GENERAL INFO

Title: 000020495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14814
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: -2027.19810415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8904 -1.3169 -3.6810 4.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3437 -189.5149 -189.7217 -9.2828 26.9035 -6.0731

JOB |

Energies

Energy Value Units
SCF Done: -2027.19799740 Eh
Zero-point correction 0.470729 Eh
Thermal correction to Energy 0.498991 Eh
Thermal correction to Enthalpy 0.499935 Eh
Thermal correction to Gibbs Free Energy 0.408305 Eh
Sum of electronic and zero-point Energies -2026.727268 Eh
Sum of electronic and thermal Energies -2026.699007 Eh
Sum of electronic and thermal Enthalpies -2026.698063 Eh
Sum of electronic and thermal Free Energies -2026.789693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8859 2.1157 3.2906 4.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8635 -191.4445 -187.3338 2.4349 -28.6214 -4.9033

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