GENERAL INFO

Title: 000019412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62870
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: -1220.65906140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2409 -2.3020 2.7793 4.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8603 -73.8797 -78.9070 3.1257 10.1083 2.4210

JOB |

Energies

Energy Value Units
SCF Done: -1220.65909112 Eh
Zero-point correction 0.117393 Eh
Thermal correction to Energy 0.127228 Eh
Thermal correction to Enthalpy 0.128172 Eh
Thermal correction to Gibbs Free Energy 0.077691 Eh
Sum of electronic and zero-point Energies -1220.541699 Eh
Sum of electronic and thermal Energies -1220.531863 Eh
Sum of electronic and thermal Enthalpies -1220.530919 Eh
Sum of electronic and thermal Free Energies -1220.581400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2994 3.1257 1.7289 4.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6047 -73.6714 -74.4455 -0.2877 -7.8498 -2.8010

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