GENERAL INFO

Title: 000229209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2N3O3S
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: -2285.84282464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7004 3.0384 5.3523 7.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6044 -178.2938 -162.7064 18.2422 18.6558 -2.3717

JOB |

Energies

Energy Value Units
SCF Done: -2285.84279606 Eh
Zero-point correction 0.254741 Eh
Thermal correction to Energy 0.278301 Eh
Thermal correction to Enthalpy 0.279245 Eh
Thermal correction to Gibbs Free Energy 0.196165 Eh
Sum of electronic and zero-point Energies -2285.588056 Eh
Sum of electronic and thermal Energies -2285.564495 Eh
Sum of electronic and thermal Enthalpies -2285.563551 Eh
Sum of electronic and thermal Free Energies -2285.646631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8050 2.3946 -5.5820 7.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0190 -178.2253 -163.9134 -16.5508 22.5355 4.3419

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