GENERAL INFO

Title: 000099878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 O 5 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: -2492.66691704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6747 3.6753 -1.6786 4.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5711 -197.8535 -194.2461 -0.9741 -11.8840 7.4841

JOB |

Energies

Energy Value Units
SCF Done: -2492.66677667 Eh
Zero-point correction 0.362256 Eh
Thermal correction to Energy 0.391892 Eh
Thermal correction to Enthalpy 0.392836 Eh
Thermal correction to Gibbs Free Energy 0.302149 Eh
Sum of electronic and zero-point Energies -2492.304520 Eh
Sum of electronic and thermal Energies -2492.274885 Eh
Sum of electronic and thermal Enthalpies -2492.273941 Eh
Sum of electronic and thermal Free Energies -2492.364628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9486 3.7136 1.4426 4.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8639 -198.5167 -192.6467 -1.7198 -12.4089 -5.6849

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