GENERAL INFO

Title: 000178350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1645.27135968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1140 -2.5616 0.2910 2.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3361 -125.7698 -150.2763 -20.7286 2.4538 -3.5067

JOB |

Energies

Energy Value Units
SCF Done: -1645.27127615 Eh
Zero-point correction 0.290736 Eh
Thermal correction to Energy 0.309597 Eh
Thermal correction to Enthalpy 0.310541 Eh
Thermal correction to Gibbs Free Energy 0.241480 Eh
Sum of electronic and zero-point Energies -1644.980540 Eh
Sum of electronic and thermal Energies -1644.961679 Eh
Sum of electronic and thermal Enthalpies -1644.960735 Eh
Sum of electronic and thermal Free Energies -1645.029796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3130 2.4828 0.0282 2.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9197 -122.8458 -150.7188 -19.5715 -0.5911 1.0895

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