GENERAL INFO

Title: 000220940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18Cl4N4O2S2
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: -4081.17485569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3489 -2.6884 1.9507 4.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.4178 -256.5429 -289.3889 13.1417 -7.2481 7.1335

JOB |

Energies

Energy Value Units
SCF Done: -4081.17479738 Eh
Zero-point correction 0.393597 Eh
Thermal correction to Energy 0.431291 Eh
Thermal correction to Enthalpy 0.432236 Eh
Thermal correction to Gibbs Free Energy 0.316388 Eh
Sum of electronic and zero-point Energies -4080.781200 Eh
Sum of electronic and thermal Energies -4080.743506 Eh
Sum of electronic and thermal Enthalpies -4080.742562 Eh
Sum of electronic and thermal Free Energies -4080.858410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0881 -0.0113 -3.5648 4.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6955 -270.7230 -277.9681 -3.2803 14.9277 -17.8832

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