GENERAL INFO

Title: 000083429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 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: -1508.34716037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8528 2.2041 -0.1526 2.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1455 -103.4091 -113.3075 -6.5257 -13.5689 2.2201

JOB |

Energies

Energy Value Units
SCF Done: -1508.34710502 Eh
Zero-point correction 0.182176 Eh
Thermal correction to Energy 0.197515 Eh
Thermal correction to Enthalpy 0.198460 Eh
Thermal correction to Gibbs Free Energy 0.136159 Eh
Sum of electronic and zero-point Energies -1508.164929 Eh
Sum of electronic and thermal Energies -1508.149590 Eh
Sum of electronic and thermal Enthalpies -1508.148645 Eh
Sum of electronic and thermal Free Energies -1508.210946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6299 -1.3719 1.8249 2.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8360 -110.5702 -105.5387 7.9515 13.6268 -2.6660

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