GENERAL INFO

Title: 000044135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 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: -1647.61047952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6628 1.5629 -1.6274 3.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3789 -136.0187 -146.6840 -6.0229 -11.3171 2.9309

JOB |

Energies

Energy Value Units
SCF Done: -1647.61048065 Eh
Zero-point correction 0.336445 Eh
Thermal correction to Energy 0.357638 Eh
Thermal correction to Enthalpy 0.358582 Eh
Thermal correction to Gibbs Free Energy 0.284287 Eh
Sum of electronic and zero-point Energies -1647.274035 Eh
Sum of electronic and thermal Energies -1647.252843 Eh
Sum of electronic and thermal Enthalpies -1647.251899 Eh
Sum of electronic and thermal Free Energies -1647.326194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7287 1.2944 -1.7501 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1489 -134.6624 -146.7959 -5.8673 -11.1899 2.4336

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