GENERAL INFO

Title: 000189620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 2 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: -1582.75812239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8941 -2.1700 0.4507 2.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6524 -122.7865 -133.8667 -0.1188 3.7134 -4.5179

JOB |

Energies

Energy Value Units
SCF Done: -1582.75812783 Eh
Zero-point correction 0.224059 Eh
Thermal correction to Energy 0.241080 Eh
Thermal correction to Enthalpy 0.242024 Eh
Thermal correction to Gibbs Free Energy 0.175774 Eh
Sum of electronic and zero-point Energies -1582.534069 Eh
Sum of electronic and thermal Energies -1582.517048 Eh
Sum of electronic and thermal Enthalpies -1582.516104 Eh
Sum of electronic and thermal Free Energies -1582.582353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0730 2.0411 0.1828 2.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2630 -119.8592 -135.6256 0.6532 -2.3874 -1.1329

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