GENERAL INFO

Title: 000038143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25082
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: -1738.81920642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2281 1.9102 -0.8772 6.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4400 -140.0874 -158.4261 5.8385 -2.4138 -5.0402

JOB |

Energies

Energy Value Units
SCF Done: -1738.81921232 Eh
Zero-point correction 0.330234 Eh
Thermal correction to Energy 0.352503 Eh
Thermal correction to Enthalpy 0.353447 Eh
Thermal correction to Gibbs Free Energy 0.275105 Eh
Sum of electronic and zero-point Energies -1738.488979 Eh
Sum of electronic and thermal Energies -1738.466710 Eh
Sum of electronic and thermal Enthalpies -1738.465765 Eh
Sum of electronic and thermal Free Energies -1738.544107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1172 2.3737 -0.3859 6.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8927 -140.3865 -158.4411 5.1655 -6.3173 -3.9715

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