GENERAL INFO

Title: 000076309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 S 2
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: -1489.31006637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 2.0785 1.1607 2.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4087 -112.3752 -125.5348 0.0640 0.0399 -5.2032

JOB |

Energies

Energy Value Units
SCF Done: -1489.31007381 Eh
Zero-point correction 0.258571 Eh
Thermal correction to Energy 0.275317 Eh
Thermal correction to Enthalpy 0.276261 Eh
Thermal correction to Gibbs Free Energy 0.211242 Eh
Sum of electronic and zero-point Energies -1489.051503 Eh
Sum of electronic and thermal Energies -1489.034757 Eh
Sum of electronic and thermal Enthalpies -1489.033813 Eh
Sum of electronic and thermal Free Energies -1489.098832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -2.1021 1.1175 2.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4086 -112.0013 -125.2744 -0.0390 -0.0726 5.2738

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