GENERAL INFO

Title: 000238761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2N2OS
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: -1925.84728314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3545 -3.3921 -2.9476 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7978 -116.0813 -119.3800 8.6467 20.9691 -0.8801

JOB |

Energies

Energy Value Units
SCF Done: -1925.84727983 Eh
Zero-point correction 0.168250 Eh
Thermal correction to Energy 0.184068 Eh
Thermal correction to Enthalpy 0.185012 Eh
Thermal correction to Gibbs Free Energy 0.120291 Eh
Sum of electronic and zero-point Energies -1925.679030 Eh
Sum of electronic and thermal Energies -1925.663212 Eh
Sum of electronic and thermal Enthalpies -1925.662267 Eh
Sum of electronic and thermal Free Energies -1925.726988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3433 -0.1221 4.4928 4.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4983 -116.4747 -117.9923 9.2119 22.4758 -1.8379

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