GENERAL INFO

Title: 000016770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 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: -2807.43477632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 -0.3251 0.1222 0.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6555 -152.3259 -139.5778 0.6101 -4.9609 -0.8442

JOB |

Energies

Energy Value Units
SCF Done: -2807.43475108 Eh
Zero-point correction 0.147870 Eh
Thermal correction to Energy 0.166266 Eh
Thermal correction to Enthalpy 0.167210 Eh
Thermal correction to Gibbs Free Energy 0.096029 Eh
Sum of electronic and zero-point Energies -2807.286881 Eh
Sum of electronic and thermal Energies -2807.268485 Eh
Sum of electronic and thermal Enthalpies -2807.267541 Eh
Sum of electronic and thermal Free Energies -2807.338722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 0.3474 -0.0305 0.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3612 -150.5341 -141.5790 -2.9898 4.3877 -4.1760

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