GENERAL INFO

Title: 000036090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 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: -1641.68720340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3065 -3.5517 -0.0001 3.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2458 -128.7123 -147.6678 11.6109 0.0009 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1641.68720304 Eh
Zero-point correction 0.228251 Eh
Thermal correction to Energy 0.244433 Eh
Thermal correction to Enthalpy 0.245377 Eh
Thermal correction to Gibbs Free Energy 0.184017 Eh
Sum of electronic and zero-point Energies -1641.458952 Eh
Sum of electronic and thermal Energies -1641.442770 Eh
Sum of electronic and thermal Enthalpies -1641.441826 Eh
Sum of electronic and thermal Free Energies -1641.503186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4680 3.4885 -0.0001 3.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0334 -128.0178 -147.6673 10.3206 -0.0009 -0.0008

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