GENERAL INFO

Title: 000284736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16N2O4S3
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: -2602.71577598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -6.9267 -6.3102 9.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9430 -234.1913 -235.6204 0.0073 -0.0165 7.8205

JOB |

Energies

Energy Value Units
SCF Done: -2602.71574646 Eh
Zero-point correction 0.351319 Eh
Thermal correction to Energy 0.383255 Eh
Thermal correction to Enthalpy 0.384199 Eh
Thermal correction to Gibbs Free Energy 0.278615 Eh
Sum of electronic and zero-point Energies -2602.364427 Eh
Sum of electronic and thermal Energies -2602.332491 Eh
Sum of electronic and thermal Enthalpies -2602.331547 Eh
Sum of electronic and thermal Free Energies -2602.437132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -8.3155 -4.3191 9.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9470 -223.9126 -238.4960 -0.0124 -0.0235 8.9993

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