GENERAL INFO

Title: 000103302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 3 O 6 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: -2525.83180943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3213 -9.0513 0.4309 9.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3324 -203.0371 -204.1358 25.9347 -8.7853 -2.6120

JOB |

Energies

Energy Value Units
SCF Done: -2525.83186921 Eh
Zero-point correction 0.287314 Eh
Thermal correction to Energy 0.315468 Eh
Thermal correction to Enthalpy 0.316412 Eh
Thermal correction to Gibbs Free Energy 0.229020 Eh
Sum of electronic and zero-point Energies -2525.544555 Eh
Sum of electronic and thermal Energies -2525.516401 Eh
Sum of electronic and thermal Enthalpies -2525.515457 Eh
Sum of electronic and thermal Free Energies -2525.602850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7014 8.9821 -1.0228 9.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7503 -202.5598 -204.2252 -24.8236 9.6678 -1.6419

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