GENERAL INFO

Title: 000255518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H17NO2S2
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: -2000.41447594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7549 -6.5324 5.0097 8.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6133 -187.4882 -191.9646 15.1361 5.7441 19.1226

JOB |

Energies

Energy Value Units
SCF Done: -2000.41441265 Eh
Zero-point correction 0.350131 Eh
Thermal correction to Energy 0.375138 Eh
Thermal correction to Enthalpy 0.376082 Eh
Thermal correction to Gibbs Free Energy 0.293423 Eh
Sum of electronic and zero-point Energies -2000.064282 Eh
Sum of electronic and thermal Energies -2000.039275 Eh
Sum of electronic and thermal Enthalpies -2000.038331 Eh
Sum of electronic and thermal Free Energies -2000.120990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1501 -5.7856 6.1118 8.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9687 -189.6783 -196.5657 1.1491 -0.2630 10.9181

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