GENERAL INFO

Title: 000256538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2S2
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: -1945.07782712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4419 -4.6855 -1.2363 5.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3850 -138.2002 -142.5358 9.1850 10.8587 -1.8782

JOB |

Energies

Energy Value Units
SCF Done: -1945.07783295 Eh
Zero-point correction 0.267401 Eh
Thermal correction to Energy 0.285623 Eh
Thermal correction to Enthalpy 0.286567 Eh
Thermal correction to Gibbs Free Energy 0.218813 Eh
Sum of electronic and zero-point Energies -1944.810432 Eh
Sum of electronic and thermal Energies -1944.792210 Eh
Sum of electronic and thermal Enthalpies -1944.791266 Eh
Sum of electronic and thermal Free Energies -1944.859020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1696 -4.7631 1.2265 5.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8406 -137.4345 -142.8270 -8.1813 10.3550 2.3223

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