GENERAL INFO

Title: 000035273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 4 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: -2840.75565671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7335 -3.1420 0.0047 4.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6134 -151.8048 -136.0683 -10.5786 0.0164 -0.0242

JOB |

Energies

Energy Value Units
SCF Done: -2840.75565662 Eh
Zero-point correction 0.148511 Eh
Thermal correction to Energy 0.166107 Eh
Thermal correction to Enthalpy 0.167051 Eh
Thermal correction to Gibbs Free Energy 0.098671 Eh
Sum of electronic and zero-point Energies -2840.607145 Eh
Sum of electronic and thermal Energies -2840.589550 Eh
Sum of electronic and thermal Enthalpies -2840.588606 Eh
Sum of electronic and thermal Free Energies -2840.656985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4340 3.3793 -0.0050 4.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0261 -146.9196 -136.0672 13.4050 -0.0148 -0.0383

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