GENERAL INFO

Title: 000138585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 S 3
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: -1999.40507621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2611 0.4734 -0.4863 3.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3478 -106.4598 -98.3990 3.4028 -2.2802 -4.2358

JOB |

Energies

Energy Value Units
SCF Done: -1999.40507171 Eh
Zero-point correction 0.110788 Eh
Thermal correction to Energy 0.122965 Eh
Thermal correction to Enthalpy 0.123909 Eh
Thermal correction to Gibbs Free Energy 0.070148 Eh
Sum of electronic and zero-point Energies -1999.294284 Eh
Sum of electronic and thermal Energies -1999.282107 Eh
Sum of electronic and thermal Enthalpies -1999.281162 Eh
Sum of electronic and thermal Free Energies -1999.334924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2583 0.6904 -0.0481 3.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1770 -97.9076 -107.1236 -4.1489 0.9188 3.4847

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