GENERAL INFO

Title: 000223308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NS
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: -1871.46588205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8543 2.9245 -0.9105 4.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7750 -122.5322 -124.2636 13.2661 -3.3607 0.1270

JOB |

Energies

Energy Value Units
SCF Done: -1871.46587059 Eh
Zero-point correction 0.157074 Eh
Thermal correction to Energy 0.172557 Eh
Thermal correction to Enthalpy 0.173501 Eh
Thermal correction to Gibbs Free Energy 0.110791 Eh
Sum of electronic and zero-point Energies -1871.308796 Eh
Sum of electronic and thermal Energies -1871.293313 Eh
Sum of electronic and thermal Enthalpies -1871.292369 Eh
Sum of electronic and thermal Free Energies -1871.355080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4623 -3.3857 0.0032 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2787 -119.5524 -124.0370 15.7120 0.0118 0.0145

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