GENERAL INFO

Title: 000113883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 N 1 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2003.15677678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9654 -0.9499 -1.3627 2.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2793 -120.9735 -147.9253 6.1970 5.6340 -3.1268

JOB |

Energies

Energy Value Units
SCF Done: -2003.15681846 Eh
Zero-point correction 0.257195 Eh
Thermal correction to Energy 0.275893 Eh
Thermal correction to Enthalpy 0.276837 Eh
Thermal correction to Gibbs Free Energy 0.208845 Eh
Sum of electronic and zero-point Energies -2002.899624 Eh
Sum of electronic and thermal Energies -2002.880926 Eh
Sum of electronic and thermal Enthalpies -2002.879982 Eh
Sum of electronic and thermal Free Energies -2002.947974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2275 -0.4078 -1.2700 1.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5512 -121.0289 -148.5932 2.5663 1.7445 1.6559

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