GENERAL INFO

Title: 000184649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 O 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: -2887.50281049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2773 -4.0881 1.0011 5.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9226 -155.9039 -156.5584 11.8094 -15.9599 -0.1581

JOB |

Energies

Energy Value Units
SCF Done: -2887.50282916 Eh
Zero-point correction 0.173149 Eh
Thermal correction to Energy 0.193449 Eh
Thermal correction to Enthalpy 0.194393 Eh
Thermal correction to Gibbs Free Energy 0.121565 Eh
Sum of electronic and zero-point Energies -2887.329680 Eh
Sum of electronic and thermal Energies -2887.309380 Eh
Sum of electronic and thermal Enthalpies -2887.308436 Eh
Sum of electronic and thermal Free Energies -2887.381265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1327 2.7619 3.3190 5.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0568 -155.4747 -157.3605 -1.1004 19.8947 -0.1641

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