GENERAL INFO

Title: 000131291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 N 2 S 1
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: -1774.54540228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1823 0.0043 0.7212 1.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0952 -105.0319 -101.3590 0.0003 6.3704 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1774.54540035 Eh
Zero-point correction 0.152025 Eh
Thermal correction to Energy 0.165156 Eh
Thermal correction to Enthalpy 0.166100 Eh
Thermal correction to Gibbs Free Energy 0.108542 Eh
Sum of electronic and zero-point Energies -1774.393375 Eh
Sum of electronic and thermal Energies -1774.380244 Eh
Sum of electronic and thermal Enthalpies -1774.379300 Eh
Sum of electronic and thermal Free Energies -1774.436859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1881 0.0032 0.7117 1.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1973 -105.0318 -100.9968 0.0279 6.3720 0.0111

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