GENERAL INFO

Title: 000071022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 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: -1359.24755792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9062 0.3740 1.7861 2.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7206 -102.2740 -100.2399 -14.5866 -0.6648 -2.5334

JOB |

Energies

Energy Value Units
SCF Done: -1359.24749251 Eh
Zero-point correction 0.197359 Eh
Thermal correction to Energy 0.210171 Eh
Thermal correction to Enthalpy 0.211115 Eh
Thermal correction to Gibbs Free Energy 0.155564 Eh
Sum of electronic and zero-point Energies -1359.050134 Eh
Sum of electronic and thermal Energies -1359.037322 Eh
Sum of electronic and thermal Enthalpies -1359.036377 Eh
Sum of electronic and thermal Free Energies -1359.091929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0073 0.0145 1.7135 2.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6020 -99.4666 -100.1706 -14.5643 -1.6589 -1.7340

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