GENERAL INFO

Title: 000268891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12S6
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: -2965.82983608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0042 -0.2607 0.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6467 -153.6686 -157.4680 0.0559 -0.0448 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -2965.82985498 Eh
Zero-point correction 0.222903 Eh
Thermal correction to Energy 0.243947 Eh
Thermal correction to Enthalpy 0.244892 Eh
Thermal correction to Gibbs Free Energy 0.167930 Eh
Sum of electronic and zero-point Energies -2965.606952 Eh
Sum of electronic and thermal Energies -2965.585908 Eh
Sum of electronic and thermal Enthalpies -2965.584963 Eh
Sum of electronic and thermal Free Energies -2965.661925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 0.0017 -0.2605 0.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6012 -153.7107 -157.3858 0.0112 -0.0451 0.0111

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