GENERAL INFO

Title: 000075998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 N 1 S 1
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: -1951.21983893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7135 -1.7830 -1.0162 4.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4563 -119.4022 -137.6375 10.8122 1.2191 2.3845

JOB |

Energies

Energy Value Units
SCF Done: -1951.21984187 Eh
Zero-point correction 0.240359 Eh
Thermal correction to Energy 0.257333 Eh
Thermal correction to Enthalpy 0.258277 Eh
Thermal correction to Gibbs Free Energy 0.193738 Eh
Sum of electronic and zero-point Energies -1950.979483 Eh
Sum of electronic and thermal Energies -1950.962509 Eh
Sum of electronic and thermal Enthalpies -1950.961565 Eh
Sum of electronic and thermal Free Energies -1951.026103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9012 2.9158 -1.0419 4.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6380 -114.8225 -137.5899 3.7035 -0.8047 -2.5458

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