GENERAL INFO

Title: 000248704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150396
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: -2232.82509381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1291 -4.2358 0.8615 4.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6080 -165.6803 -163.8165 30.2143 10.3804 -2.0146

JOB |

Energies

Energy Value Units
SCF Done: -2232.82510506 Eh
Zero-point correction 0.270661 Eh
Thermal correction to Energy 0.293883 Eh
Thermal correction to Enthalpy 0.294827 Eh
Thermal correction to Gibbs Free Energy 0.214790 Eh
Sum of electronic and zero-point Energies -2232.554444 Eh
Sum of electronic and thermal Energies -2232.531222 Eh
Sum of electronic and thermal Enthalpies -2232.530278 Eh
Sum of electronic and thermal Free Energies -2232.610315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3149 -4.1708 -0.9135 4.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4429 -163.5947 -163.0067 -32.4805 10.2249 0.7775

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