GENERAL INFO

Title: 000211656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNOS2
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: -1963.77862274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6912 3.2052 -2.8046 5.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1027 -143.6875 -136.4166 -8.0018 7.0678 3.6234

JOB |

Energies

Energy Value Units
SCF Done: -1963.77859730 Eh
Zero-point correction 0.231367 Eh
Thermal correction to Energy 0.249158 Eh
Thermal correction to Enthalpy 0.250102 Eh
Thermal correction to Gibbs Free Energy 0.184113 Eh
Sum of electronic and zero-point Energies -1963.547230 Eh
Sum of electronic and thermal Energies -1963.529440 Eh
Sum of electronic and thermal Enthalpies -1963.528495 Eh
Sum of electronic and thermal Free Energies -1963.594484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0472 -3.8618 0.6881 5.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1051 -142.3157 -129.7076 4.2548 -2.5294 0.0888

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