GENERAL INFO

Title: 000138133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70438
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: -1220.67782637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1331 0.1164 0.0002 2.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9323 -74.8283 -80.7536 -4.8819 -0.0012 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1220.67782607 Eh
Zero-point correction 0.117522 Eh
Thermal correction to Energy 0.127270 Eh
Thermal correction to Enthalpy 0.128214 Eh
Thermal correction to Gibbs Free Energy 0.081653 Eh
Sum of electronic and zero-point Energies -1220.560304 Eh
Sum of electronic and thermal Energies -1220.550556 Eh
Sum of electronic and thermal Enthalpies -1220.549612 Eh
Sum of electronic and thermal Free Energies -1220.596173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1336 -0.1061 0.0002 2.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9976 -74.9272 -80.7536 -4.3761 0.0011 -0.0003

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