GENERAL INFO

Title: 000038137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 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: -1663.68930717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9654 -2.3615 0.1854 2.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0680 -131.4720 -138.3918 -0.1145 -9.6745 2.3123

JOB |

Energies

Energy Value Units
SCF Done: -1663.68928213 Eh
Zero-point correction 0.327336 Eh
Thermal correction to Energy 0.348091 Eh
Thermal correction to Enthalpy 0.349035 Eh
Thermal correction to Gibbs Free Energy 0.271887 Eh
Sum of electronic and zero-point Energies -1663.361946 Eh
Sum of electronic and thermal Energies -1663.341191 Eh
Sum of electronic and thermal Enthalpies -1663.340247 Eh
Sum of electronic and thermal Free Energies -1663.417395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 -2.4426 0.4708 2.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7956 -132.9016 -138.7695 -9.5167 -9.1185 0.0976

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