GENERAL INFO

Title: 000264483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16S
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: -1397.03060801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4604 0.5067 -0.6722 0.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7601 -144.7357 -169.2881 -2.8220 -1.1937 -6.0622

JOB |

Energies

Energy Value Units
SCF Done: -1397.03053896 Eh
Zero-point correction 0.330036 Eh
Thermal correction to Energy 0.349693 Eh
Thermal correction to Enthalpy 0.350637 Eh
Thermal correction to Gibbs Free Energy 0.281215 Eh
Sum of electronic and zero-point Energies -1396.700503 Eh
Sum of electronic and thermal Energies -1396.680846 Eh
Sum of electronic and thermal Enthalpies -1396.679902 Eh
Sum of electronic and thermal Free Energies -1396.749324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5126 0.5445 0.6009 0.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9470 -143.1963 -170.3265 2.9940 -1.1012 3.2615

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