GENERAL INFO

Title: 000231773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O4S2
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: -2359.52025810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0104 2.5545 -0.9066 6.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3388 -179.1353 -170.6850 9.1620 -4.5282 -1.5674

JOB |

Energies

Energy Value Units
SCF Done: -2359.52023658 Eh
Zero-point correction 0.292058 Eh
Thermal correction to Energy 0.318543 Eh
Thermal correction to Enthalpy 0.319487 Eh
Thermal correction to Gibbs Free Energy 0.230913 Eh
Sum of electronic and zero-point Energies -2359.228178 Eh
Sum of electronic and thermal Energies -2359.201693 Eh
Sum of electronic and thermal Enthalpies -2359.200749 Eh
Sum of electronic and thermal Free Energies -2359.289323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3382 -3.0527 -2.3796 6.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5914 -171.9725 -178.9781 -4.5391 -2.3898 -3.8456

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