GENERAL INFO

Title: 000029872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 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: -1236.71449453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6787 2.2913 -0.0001 3.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0565 -78.3258 -82.1359 5.1899 0.0022 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1236.71450164 Eh
Zero-point correction 0.107042 Eh
Thermal correction to Energy 0.116530 Eh
Thermal correction to Enthalpy 0.117474 Eh
Thermal correction to Gibbs Free Energy 0.071972 Eh
Sum of electronic and zero-point Energies -1236.607460 Eh
Sum of electronic and thermal Energies -1236.597972 Eh
Sum of electronic and thermal Enthalpies -1236.597028 Eh
Sum of electronic and thermal Free Energies -1236.642530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3624 1.0583 -0.0001 3.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9944 -70.2491 -82.1356 12.6173 0.0015 0.0011

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