GENERAL INFO

Title: 000032435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 4 N 3 S 2
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: -3109.71518876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7958 -2.0559 0.2733 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1074 -126.7244 -140.6535 -5.0743 0.3582 5.8189

JOB |

Energies

Energy Value Units
SCF Done: -3109.71519264 Eh
Zero-point correction 0.164321 Eh
Thermal correction to Energy 0.184713 Eh
Thermal correction to Enthalpy 0.185657 Eh
Thermal correction to Gibbs Free Energy 0.108951 Eh
Sum of electronic and zero-point Energies -3109.550871 Eh
Sum of electronic and thermal Energies -3109.530480 Eh
Sum of electronic and thermal Enthalpies -3109.529536 Eh
Sum of electronic and thermal Free Energies -3109.606242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9627 1.8332 -0.5574 2.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9129 -124.3403 -142.7614 -2.9647 5.2855 -4.6100

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