GENERAL INFO

Title: 000188034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 1 O 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: -1488.50032760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2473 -1.9516 -0.8173 3.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9667 -109.5700 -110.0445 -0.6543 -0.7927 6.7764

JOB |

Energies

Energy Value Units
SCF Done: -1488.50030251 Eh
Zero-point correction 0.195566 Eh
Thermal correction to Energy 0.210937 Eh
Thermal correction to Enthalpy 0.211881 Eh
Thermal correction to Gibbs Free Energy 0.149284 Eh
Sum of electronic and zero-point Energies -1488.304737 Eh
Sum of electronic and thermal Energies -1488.289365 Eh
Sum of electronic and thermal Enthalpies -1488.288421 Eh
Sum of electronic and thermal Free Energies -1488.351019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2845 2.0466 -0.2135 3.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8339 -105.4938 -114.2051 -0.0636 0.1038 -5.1928

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