GENERAL INFO

Title: 000075450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 S 3
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: -2118.01366277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0022 0.8382 -0.3004 1.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3017 -157.8621 -179.6446 6.3500 8.2009 10.6385

JOB |

Energies

Energy Value Units
SCF Done: -2118.01361520 Eh
Zero-point correction 0.338655 Eh
Thermal correction to Energy 0.362888 Eh
Thermal correction to Enthalpy 0.363832 Eh
Thermal correction to Gibbs Free Energy 0.279412 Eh
Sum of electronic and zero-point Energies -2117.674960 Eh
Sum of electronic and thermal Energies -2117.650727 Eh
Sum of electronic and thermal Enthalpies -2117.649783 Eh
Sum of electronic and thermal Free Energies -2117.734204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0298 0.5615 -0.6490 1.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4865 -154.1012 -182.0472 9.4395 3.7560 -5.6503

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