GENERAL INFO

Title: 000184642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112532
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: -2887.49782502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1712 -1.4302 2.1628 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0826 -165.0508 -147.0819 -8.8276 21.1487 7.8455

JOB |

Energies

Energy Value Units
SCF Done: -2887.49780637 Eh
Zero-point correction 0.173263 Eh
Thermal correction to Energy 0.193548 Eh
Thermal correction to Enthalpy 0.194492 Eh
Thermal correction to Gibbs Free Energy 0.121914 Eh
Sum of electronic and zero-point Energies -2887.324543 Eh
Sum of electronic and thermal Energies -2887.304258 Eh
Sum of electronic and thermal Enthalpies -2887.303314 Eh
Sum of electronic and thermal Free Energies -2887.375892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1727 0.9851 2.3969 4.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1556 -161.3885 -151.4608 -3.9341 -22.0465 -11.8086

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