GENERAL INFO

Title: 000095751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 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: -1871.52803012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8924 0.4757 -0.4184 1.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2025 -117.1071 -118.4653 -0.3529 0.5215 -6.0994

JOB |

Energies

Energy Value Units
SCF Done: -1871.52802550 Eh
Zero-point correction 0.160253 Eh
Thermal correction to Energy 0.174202 Eh
Thermal correction to Enthalpy 0.175147 Eh
Thermal correction to Gibbs Free Energy 0.117709 Eh
Sum of electronic and zero-point Energies -1871.367772 Eh
Sum of electronic and thermal Energies -1871.353823 Eh
Sum of electronic and thermal Enthalpies -1871.352879 Eh
Sum of electronic and thermal Free Energies -1871.410316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8804 -0.6687 0.0008 1.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4748 -111.2279 -123.9254 0.3975 0.0290 -0.0131

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