GENERAL INFO

Title: 000264038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2N2S2
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: -2209.39542994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.4118 -0.0001 0.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7422 -125.8058 -109.5511 0.0001 13.5322 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2209.39529027 Eh
Zero-point correction 0.136383 Eh
Thermal correction to Energy 0.151586 Eh
Thermal correction to Enthalpy 0.152530 Eh
Thermal correction to Gibbs Free Energy 0.089102 Eh
Sum of electronic and zero-point Energies -2209.258907 Eh
Sum of electronic and thermal Energies -2209.243704 Eh
Sum of electronic and thermal Enthalpies -2209.242760 Eh
Sum of electronic and thermal Free Energies -2209.306188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4119 0.0001 0.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3726 -125.6424 -114.9214 0.0005 -13.6931 -0.0001

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