GENERAL INFO

Title: 000249438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl2NOS
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: -1753.99537230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3613 2.7243 0.0009 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3613 -93.8388 -95.3268 -2.5631 -0.0010 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1753.99537274 Eh
Zero-point correction 0.089429 Eh
Thermal correction to Energy 0.101437 Eh
Thermal correction to Enthalpy 0.102381 Eh
Thermal correction to Gibbs Free Energy 0.048481 Eh
Sum of electronic and zero-point Energies -1753.905943 Eh
Sum of electronic and thermal Energies -1753.893936 Eh
Sum of electronic and thermal Enthalpies -1753.892991 Eh
Sum of electronic and thermal Free Energies -1753.946892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1417 -2.7441 0.0002 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9560 -94.6270 -95.3264 -4.0762 0.0003 -0.0002

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