GENERAL INFO

Title: 000183708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 2 N 2 O 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: -2118.51678752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7486 0.0041 -7.8182 7.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4850 -156.9534 -151.9480 11.0260 -0.1025 7.7254

JOB |

Energies

Energy Value Units
SCF Done: -2118.51674202 Eh
Zero-point correction 0.251681 Eh
Thermal correction to Energy 0.272916 Eh
Thermal correction to Enthalpy 0.273860 Eh
Thermal correction to Gibbs Free Energy 0.198822 Eh
Sum of electronic and zero-point Energies -2118.265061 Eh
Sum of electronic and thermal Energies -2118.243826 Eh
Sum of electronic and thermal Enthalpies -2118.242882 Eh
Sum of electronic and thermal Free Energies -2118.317920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6995 2.7468 7.3249 7.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7434 -160.6852 -146.3808 -12.5127 1.2199 -3.9823

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