GENERAL INFO

Title: 000050150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 2 O 1 S 1
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: -1738.79145238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2967 0.7012 0.4195 4.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1075 -150.0564 -143.2168 5.0817 -1.1687 -1.6411

JOB |

Energies

Energy Value Units
SCF Done: -1738.79164090 Eh
Zero-point correction 0.333295 Eh
Thermal correction to Energy 0.353274 Eh
Thermal correction to Enthalpy 0.354218 Eh
Thermal correction to Gibbs Free Energy 0.284514 Eh
Sum of electronic and zero-point Energies -1738.458346 Eh
Sum of electronic and thermal Energies -1738.438367 Eh
Sum of electronic and thermal Enthalpies -1738.437423 Eh
Sum of electronic and thermal Free Energies -1738.507127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2901 0.1681 -0.8360 4.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1772 -149.0849 -142.7351 -4.5925 -0.5710 1.7551

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