GENERAL INFO

Title: 000198229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 1 N 2 O 4 S 2
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: -2287.14878486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7044 -2.3904 1.1399 3.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4275 -165.6281 -171.1184 -10.3299 -1.7956 3.7212

JOB |

Energies

Energy Value Units
SCF Done: -2287.14863854 Eh
Zero-point correction 0.349208 Eh
Thermal correction to Energy 0.376523 Eh
Thermal correction to Enthalpy 0.377467 Eh
Thermal correction to Gibbs Free Energy 0.284950 Eh
Sum of electronic and zero-point Energies -2286.799430 Eh
Sum of electronic and thermal Energies -2286.772116 Eh
Sum of electronic and thermal Enthalpies -2286.771172 Eh
Sum of electronic and thermal Free Energies -2286.863688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8550 2.5118 0.4093 3.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5135 -169.1658 -168.4546 -14.3172 3.6797 -3.9850

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