GENERAL INFO

Title: 000247556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22Cl2N2O2S
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: -2275.69849757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0003 -0.3176 0.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5170 -184.1725 -165.2802 14.4940 0.0092 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2275.69847282 Eh
Zero-point correction 0.364532 Eh
Thermal correction to Energy 0.391637 Eh
Thermal correction to Enthalpy 0.392581 Eh
Thermal correction to Gibbs Free Energy 0.303917 Eh
Sum of electronic and zero-point Energies -2275.333941 Eh
Sum of electronic and thermal Energies -2275.306836 Eh
Sum of electronic and thermal Enthalpies -2275.305891 Eh
Sum of electronic and thermal Free Energies -2275.394555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0002 0.3174 0.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6706 -182.0179 -165.3457 -16.8030 -0.0094 -0.0091

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