GENERAL INFO

Title: 000295438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17Cl2NO4S
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: -2368.37645862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0400 0.8887 -0.4905 4.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6666 -175.6167 -169.5179 0.7166 -6.3366 -9.6878

JOB |

Energies

Energy Value Units
SCF Done: -2368.37635112 Eh
Zero-point correction 0.314507 Eh
Thermal correction to Energy 0.339855 Eh
Thermal correction to Enthalpy 0.340799 Eh
Thermal correction to Gibbs Free Energy 0.255254 Eh
Sum of electronic and zero-point Energies -2368.061844 Eh
Sum of electronic and thermal Energies -2368.036496 Eh
Sum of electronic and thermal Enthalpies -2368.035552 Eh
Sum of electronic and thermal Free Energies -2368.121097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3577 -2.3782 -0.6459 4.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3501 -174.4024 -169.9574 -4.8355 9.3674 6.3674

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