GENERAL INFO

Title: 000219083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27ClN2O3S
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: -2122.22139259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7678 -5.8932 -1.5595 6.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4618 -195.9899 -204.2621 -27.2945 -18.4287 -3.0621

JOB |

Energies

Energy Value Units
SCF Done: -2122.22121095 Eh
Zero-point correction 0.465556 Eh
Thermal correction to Energy 0.492883 Eh
Thermal correction to Enthalpy 0.493828 Eh
Thermal correction to Gibbs Free Energy 0.405766 Eh
Sum of electronic and zero-point Energies -2121.755655 Eh
Sum of electronic and thermal Energies -2121.728328 Eh
Sum of electronic and thermal Enthalpies -2121.727383 Eh
Sum of electronic and thermal Free Energies -2121.815445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9215 -5.4886 2.5415 6.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7052 -194.5503 -205.6031 24.3821 -22.8330 2.1282

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