GENERAL INFO

Title: 000218548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23ClN2S2
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: -1949.85530801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4157 -1.9477 1.8927 3.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7991 -143.8490 -146.4409 2.2366 20.8162 5.5252

JOB |

Energies

Energy Value Units
SCF Done: -1949.85531324 Eh
Zero-point correction 0.353662 Eh
Thermal correction to Energy 0.376161 Eh
Thermal correction to Enthalpy 0.377105 Eh
Thermal correction to Gibbs Free Energy 0.294916 Eh
Sum of electronic and zero-point Energies -1949.501651 Eh
Sum of electronic and thermal Energies -1949.479153 Eh
Sum of electronic and thermal Enthalpies -1949.478208 Eh
Sum of electronic and thermal Free Energies -1949.560398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3852 -1.9121 -1.9510 3.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8412 -143.2786 -145.1098 -2.0943 21.0303 -5.4199

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