GENERAL INFO

Title: 000202610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 1 O 1 S 2
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: -2000.64259959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7472 0.9328 -0.2959 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9228 -146.5464 -143.0647 -2.4445 -0.7146 6.3839

JOB |

Energies

Energy Value Units
SCF Done: -2000.64262724 Eh
Zero-point correction 0.214370 Eh
Thermal correction to Energy 0.232587 Eh
Thermal correction to Enthalpy 0.233531 Eh
Thermal correction to Gibbs Free Energy 0.165088 Eh
Sum of electronic and zero-point Energies -2000.428257 Eh
Sum of electronic and thermal Energies -2000.410040 Eh
Sum of electronic and thermal Enthalpies -2000.409096 Eh
Sum of electronic and thermal Free Energies -2000.477540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7305 -1.0427 0.1703 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8389 -147.9265 -141.1156 4.2421 0.6187 5.4069

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