GENERAL INFO

Title: 000034999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 6 N 4 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: -3607.25364462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3506 -3.1732 -1.4204 3.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1542 -141.4706 -144.8804 5.4503 -1.4154 0.1289

JOB |

Energies

Energy Value Units
SCF Done: -3607.25365884 Eh
Zero-point correction 0.104154 Eh
Thermal correction to Energy 0.123356 Eh
Thermal correction to Enthalpy 0.124300 Eh
Thermal correction to Gibbs Free Energy 0.051481 Eh
Sum of electronic and zero-point Energies -3607.149505 Eh
Sum of electronic and thermal Energies -3607.130303 Eh
Sum of electronic and thermal Enthalpies -3607.129358 Eh
Sum of electronic and thermal Free Energies -3607.202178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3979 3.3582 -0.8255 3.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0870 -138.3450 -144.6158 5.3229 2.3231 -0.3210

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