GENERAL INFO

Title: 000292705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNS2
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: -1618.67155442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8103 -3.4814 0.0001 3.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5114 -81.3646 -94.3860 -6.7001 -0.0008 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1618.67155738 Eh
Zero-point correction 0.120559 Eh
Thermal correction to Energy 0.131573 Eh
Thermal correction to Enthalpy 0.132517 Eh
Thermal correction to Gibbs Free Energy 0.082766 Eh
Sum of electronic and zero-point Energies -1618.550998 Eh
Sum of electronic and thermal Energies -1618.539985 Eh
Sum of electronic and thermal Enthalpies -1618.539040 Eh
Sum of electronic and thermal Free Energies -1618.588791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8272 3.4726 0.0001 3.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3064 -79.9274 -94.3860 -5.9466 0.0007 0.0011

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