GENERAL INFO

Title: 000183707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 2 N 2 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: -1968.39006210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1566 1.3711 -3.5061 3.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0305 -139.3808 -136.1343 -3.7340 9.9989 -5.1766

JOB |

Energies

Energy Value Units
SCF Done: -1968.38998001 Eh
Zero-point correction 0.245657 Eh
Thermal correction to Energy 0.264596 Eh
Thermal correction to Enthalpy 0.265540 Eh
Thermal correction to Gibbs Free Energy 0.194342 Eh
Sum of electronic and zero-point Energies -1968.144323 Eh
Sum of electronic and thermal Energies -1968.125384 Eh
Sum of electronic and thermal Enthalpies -1968.124440 Eh
Sum of electronic and thermal Free Energies -1968.195638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0210 -2.5864 -2.7896 3.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9281 -141.3290 -131.1395 5.0596 8.7702 5.8581

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