GENERAL INFO

Title: 000248182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl2N2O2S
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: -2232.82075405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5187 -3.5889 1.0487 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5956 -165.7813 -164.0799 37.5226 11.4327 -2.7582

JOB |

Energies

Energy Value Units
SCF Done: -2232.82071222 Eh
Zero-point correction 0.270557 Eh
Thermal correction to Energy 0.293861 Eh
Thermal correction to Enthalpy 0.294805 Eh
Thermal correction to Gibbs Free Energy 0.212843 Eh
Sum of electronic and zero-point Energies -2232.550155 Eh
Sum of electronic and thermal Energies -2232.526851 Eh
Sum of electronic and thermal Enthalpies -2232.525907 Eh
Sum of electronic and thermal Free Energies -2232.607869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2933 3.6038 -1.0854 3.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4213 -161.3844 -163.1166 -39.2225 -10.2129 -0.8881

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