GENERAL INFO

Title: 000247229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H19ClN6O4S2
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: -2961.58593044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0805 0.3796 -0.2630 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2379 -265.3670 -264.8641 -20.4259 -56.0004 -0.7634

JOB |

Energies

Energy Value Units
SCF Done: -2961.58589617 Eh
Zero-point correction 0.421069 Eh
Thermal correction to Energy 0.457681 Eh
Thermal correction to Enthalpy 0.458625 Eh
Thermal correction to Gibbs Free Energy 0.340637 Eh
Sum of electronic and zero-point Energies -2961.164827 Eh
Sum of electronic and thermal Energies -2961.128215 Eh
Sum of electronic and thermal Enthalpies -2961.127271 Eh
Sum of electronic and thermal Free Energies -2961.245259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0785 0.4598 0.0856 1.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.6752 -264.4145 -269.1020 -7.9254 -59.4892 0.2949

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