GENERAL INFO

Title: 000076699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1181.37235056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4671 0.0016 -2.2806 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8954 -62.6665 -77.3892 -0.0046 7.4545 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1181.37235600 Eh
Zero-point correction 0.087859 Eh
Thermal correction to Energy 0.097238 Eh
Thermal correction to Enthalpy 0.098182 Eh
Thermal correction to Gibbs Free Energy 0.050448 Eh
Sum of electronic and zero-point Energies -1181.284497 Eh
Sum of electronic and thermal Energies -1181.275118 Eh
Sum of electronic and thermal Enthalpies -1181.274174 Eh
Sum of electronic and thermal Free Energies -1181.321908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2472 0.0058 -2.4978 3.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4121 -62.6667 -79.1857 -0.0200 8.9844 0.0331

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