GENERAL INFO

Title: 000279440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Cl2NOS
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: -1907.38703295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2996 -0.8417 0.0023 8.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8718 -114.3578 -120.1784 -6.8340 -0.0009 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1907.38698578 Eh
Zero-point correction 0.135387 Eh
Thermal correction to Energy 0.149261 Eh
Thermal correction to Enthalpy 0.150205 Eh
Thermal correction to Gibbs Free Energy 0.093569 Eh
Sum of electronic and zero-point Energies -1907.251598 Eh
Sum of electronic and thermal Energies -1907.237724 Eh
Sum of electronic and thermal Enthalpies -1907.236780 Eh
Sum of electronic and thermal Free Energies -1907.293417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2289 -1.3694 0.0001 8.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5841 -114.7436 -120.1782 -5.1816 0.0004 0.0000

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