GENERAL INFO

Title: 000171858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Cl 1 N 2 O 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: -1809.23629327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8865 2.3039 1.6243 8.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9424 -146.5864 -154.0737 -5.2078 -2.9092 7.1674

JOB |

Energies

Energy Value Units
SCF Done: -1809.23632092 Eh
Zero-point correction 0.245445 Eh
Thermal correction to Energy 0.266093 Eh
Thermal correction to Enthalpy 0.267037 Eh
Thermal correction to Gibbs Free Energy 0.192812 Eh
Sum of electronic and zero-point Energies -1808.990876 Eh
Sum of electronic and thermal Energies -1808.970228 Eh
Sum of electronic and thermal Enthalpies -1808.969284 Eh
Sum of electronic and thermal Free Energies -1809.043509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8628 2.8839 0.0146 8.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6254 -143.0452 -158.4060 6.1037 0.2367 0.1951

Report data Creative Commons License
This HTML file Creative Commons License