GENERAL INFO

Title: 000238729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN2S2
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: -1676.31530528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0674 -0.1170 2.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3563 -102.0205 -100.2743 -0.0002 0.0000 -0.4836

JOB |

Energies

Energy Value Units
SCF Done: -1676.31530583 Eh
Zero-point correction 0.177670 Eh
Thermal correction to Energy 0.192857 Eh
Thermal correction to Enthalpy 0.193801 Eh
Thermal correction to Gibbs Free Energy 0.132982 Eh
Sum of electronic and zero-point Energies -1676.137636 Eh
Sum of electronic and thermal Energies -1676.122449 Eh
Sum of electronic and thermal Enthalpies -1676.121505 Eh
Sum of electronic and thermal Free Energies -1676.182324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0706 0.0177 2.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3560 -100.6651 -100.3342 0.0000 0.0000 -0.0118

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