GENERAL INFO

Title: 000269127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2O3S
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: -2192.53931400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9893 -0.5655 5.4215 8.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5715 -170.5795 -152.9088 -5.8521 -10.5909 5.8582

JOB |

Energies

Energy Value Units
SCF Done: -2192.53930728 Eh
Zero-point correction 0.234417 Eh
Thermal correction to Energy 0.255903 Eh
Thermal correction to Enthalpy 0.256847 Eh
Thermal correction to Gibbs Free Energy 0.178910 Eh
Sum of electronic and zero-point Energies -2192.304890 Eh
Sum of electronic and thermal Energies -2192.283404 Eh
Sum of electronic and thermal Enthalpies -2192.282460 Eh
Sum of electronic and thermal Free Energies -2192.360398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9771 -1.5982 -6.3473 8.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1864 -170.4989 -150.1871 -3.9898 -17.8894 -5.0265

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