GENERAL INFO

Title: 000290234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2N2S
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: -1812.63664793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5461 -0.2042 -0.0670 6.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7722 -112.6090 -107.3181 0.4669 -0.0224 -0.2647

JOB |

Energies

Energy Value Units
SCF Done: -1812.63664579 Eh
Zero-point correction 0.160375 Eh
Thermal correction to Energy 0.173241 Eh
Thermal correction to Enthalpy 0.174185 Eh
Thermal correction to Gibbs Free Energy 0.120066 Eh
Sum of electronic and zero-point Energies -1812.476271 Eh
Sum of electronic and thermal Energies -1812.463405 Eh
Sum of electronic and thermal Enthalpies -1812.462461 Eh
Sum of electronic and thermal Free Energies -1812.516580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5462 -0.2050 0.0436 6.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0157 -112.6029 -107.3084 -0.7676 0.0251 0.1486

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