GENERAL INFO

Title: 000238594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClOS
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: -1433.16936766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0837 5.8960 0.3918 6.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8921 -107.2967 -112.8603 4.4851 -0.2914 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -1433.16933894 Eh
Zero-point correction 0.177608 Eh
Thermal correction to Energy 0.191917 Eh
Thermal correction to Enthalpy 0.192861 Eh
Thermal correction to Gibbs Free Energy 0.133262 Eh
Sum of electronic and zero-point Energies -1432.991731 Eh
Sum of electronic and thermal Energies -1432.977422 Eh
Sum of electronic and thermal Enthalpies -1432.976478 Eh
Sum of electronic and thermal Free Energies -1433.036077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5738 5.9799 0.0408 6.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3242 -103.5862 -112.8506 -1.8555 -0.1675 -0.0418

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