GENERAL INFO

Title: 000262781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22S2
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: -1798.54462550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2148 1.2042 1.4114 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8852 -169.1547 -171.2529 -0.1315 -2.4155 -3.2855

JOB |

Energies

Energy Value Units
SCF Done: -1798.54454998 Eh
Zero-point correction 0.394661 Eh
Thermal correction to Energy 0.419716 Eh
Thermal correction to Enthalpy 0.420660 Eh
Thermal correction to Gibbs Free Energy 0.335129 Eh
Sum of electronic and zero-point Energies -1798.149889 Eh
Sum of electronic and thermal Energies -1798.124834 Eh
Sum of electronic and thermal Enthalpies -1798.123890 Eh
Sum of electronic and thermal Free Energies -1798.209421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -0.8537 1.6491 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0230 -167.6818 -172.0505 1.0456 2.3683 2.4533

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