GENERAL INFO

Title: 000041839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 1 O 2 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: -1796.76634992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4938 0.6170 1.9137 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9901 -143.5613 -151.0079 -9.8885 2.7430 -4.1610

JOB |

Energies

Energy Value Units
SCF Done: -1796.76628984 Eh
Zero-point correction 0.322550 Eh
Thermal correction to Energy 0.345991 Eh
Thermal correction to Enthalpy 0.346935 Eh
Thermal correction to Gibbs Free Energy 0.267030 Eh
Sum of electronic and zero-point Energies -1796.443740 Eh
Sum of electronic and thermal Energies -1796.420299 Eh
Sum of electronic and thermal Enthalpies -1796.419355 Eh
Sum of electronic and thermal Free Energies -1796.499260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5724 0.2501 1.8922 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3949 -144.0179 -151.2554 -9.4124 1.5652 -3.5029

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