GENERAL INFO

Title: 000121225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1738.88566783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1344 0.4956 -1.7520 3.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8417 -117.1803 -94.3231 -5.4250 -5.3929 -0.2373

JOB |

Energies

Energy Value Units
SCF Done: -1738.88566389 Eh
Zero-point correction 0.191488 Eh
Thermal correction to Energy 0.206125 Eh
Thermal correction to Enthalpy 0.207069 Eh
Thermal correction to Gibbs Free Energy 0.145683 Eh
Sum of electronic and zero-point Energies -1738.694176 Eh
Sum of electronic and thermal Energies -1738.679539 Eh
Sum of electronic and thermal Enthalpies -1738.678594 Eh
Sum of electronic and thermal Free Energies -1738.739981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9729 -1.0123 1.8091 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9532 -112.1044 -94.0397 8.8977 1.9111 4.5272

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