GENERAL INFO

Title: 000074664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 S 1
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: -1475.47419041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.9776 -0.0001 0.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5071 -174.1570 -154.6527 -0.0172 -0.0061 -0.0391

JOB |

Energies

Energy Value Units
SCF Done: -1475.47419043 Eh
Zero-point correction 0.381705 Eh
Thermal correction to Energy 0.402349 Eh
Thermal correction to Enthalpy 0.403293 Eh
Thermal correction to Gibbs Free Energy 0.330662 Eh
Sum of electronic and zero-point Energies -1475.092486 Eh
Sum of electronic and thermal Energies -1475.071842 Eh
Sum of electronic and thermal Enthalpies -1475.070898 Eh
Sum of electronic and thermal Free Energies -1475.143529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.9776 0.0007 0.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5071 -173.9468 -154.6528 -0.0001 0.0060 -0.0520

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