GENERAL INFO

Title: 000019408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 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: -1220.65914401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6103 0.1340 -3.4270 3.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1318 -69.7901 -80.4496 -0.2020 8.4053 0.1094

JOB |

Energies

Energy Value Units
SCF Done: -1220.65912886 Eh
Zero-point correction 0.117325 Eh
Thermal correction to Energy 0.126264 Eh
Thermal correction to Enthalpy 0.127208 Eh
Thermal correction to Gibbs Free Energy 0.080212 Eh
Sum of electronic and zero-point Energies -1220.541804 Eh
Sum of electronic and thermal Energies -1220.532865 Eh
Sum of electronic and thermal Enthalpies -1220.531921 Eh
Sum of electronic and thermal Free Energies -1220.578916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7568 3.3508 0.2019 3.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8053 -77.3929 -69.8629 6.9330 0.5738 -0.7660

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