GENERAL INFO

Title: 000117462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89525
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: -1181.40195137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7091 -2.1800 -0.0002 3.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2086 -65.2439 -74.6857 1.7485 -0.0014 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1181.40198033 Eh
Zero-point correction 0.090298 Eh
Thermal correction to Energy 0.098197 Eh
Thermal correction to Enthalpy 0.099141 Eh
Thermal correction to Gibbs Free Energy 0.056849 Eh
Sum of electronic and zero-point Energies -1181.311682 Eh
Sum of electronic and thermal Energies -1181.303784 Eh
Sum of electronic and thermal Enthalpies -1181.302839 Eh
Sum of electronic and thermal Free Energies -1181.345131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1959 3.2654 -0.0002 3.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2065 -65.2201 -74.6857 -3.5221 0.0008 0.0014

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