GENERAL INFO

Title: 000043975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 O 2 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: -1448.01450098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6501 -8.6539 0.9186 8.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9859 -110.8588 -111.4526 0.7602 1.6759 -2.1025

JOB |

Energies

Energy Value Units
SCF Done: -1448.01447551 Eh
Zero-point correction 0.157197 Eh
Thermal correction to Energy 0.171180 Eh
Thermal correction to Enthalpy 0.172124 Eh
Thermal correction to Gibbs Free Energy 0.115879 Eh
Sum of electronic and zero-point Energies -1447.857278 Eh
Sum of electronic and thermal Energies -1447.843296 Eh
Sum of electronic and thermal Enthalpies -1447.842351 Eh
Sum of electronic and thermal Free Energies -1447.898596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9070 8.6399 0.8255 8.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2330 -104.8767 -111.5479 -2.1901 -1.0732 2.3538

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