GENERAL INFO

Title: 000172286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 3 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: -1679.68280581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6630 2.7283 0.3852 5.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7191 -141.8536 -144.5841 10.9837 10.8222 -0.1801

JOB |

Energies

Energy Value Units
SCF Done: -1679.68288961 Eh
Zero-point correction 0.315751 Eh
Thermal correction to Energy 0.335108 Eh
Thermal correction to Enthalpy 0.336052 Eh
Thermal correction to Gibbs Free Energy 0.267566 Eh
Sum of electronic and zero-point Energies -1679.367139 Eh
Sum of electronic and thermal Energies -1679.347781 Eh
Sum of electronic and thermal Enthalpies -1679.346837 Eh
Sum of electronic and thermal Free Energies -1679.415323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7652 2.5718 0.0806 5.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1717 -141.1873 -143.5726 -11.7635 9.5595 -0.8589

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