GENERAL INFO

Title: 000185548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 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: -1197.42036955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1946 -0.9168 0.0007 2.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0486 -64.9396 -73.0779 -2.4593 -0.0015 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1197.42036197 Eh
Zero-point correction 0.077636 Eh
Thermal correction to Energy 0.085638 Eh
Thermal correction to Enthalpy 0.086582 Eh
Thermal correction to Gibbs Free Energy 0.044015 Eh
Sum of electronic and zero-point Energies -1197.342726 Eh
Sum of electronic and thermal Energies -1197.334724 Eh
Sum of electronic and thermal Enthalpies -1197.333780 Eh
Sum of electronic and thermal Free Energies -1197.376347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2251 0.8408 -0.0007 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7975 -64.6897 -73.0777 3.4475 0.0016 0.0000

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