GENERAL INFO

Title: 000138160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -899.860297595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3353 -1.7055 -0.3464 1.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9914 -93.0290 -85.0888 1.7820 -3.2368 -0.6437

JOB |

Energies

Energy Value Units
SCF Done: -899.860282435 Eh
Zero-point correction 0.204650 Eh
Thermal correction to Energy 0.216975 Eh
Thermal correction to Enthalpy 0.217919 Eh
Thermal correction to Gibbs Free Energy 0.164355 Eh
Sum of electronic and zero-point Energies -899.655633 Eh
Sum of electronic and thermal Energies -899.643308 Eh
Sum of electronic and thermal Enthalpies -899.642363 Eh
Sum of electronic and thermal Free Energies -899.695928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 -1.6970 0.3558 1.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3088 -92.2827 -85.6778 -1.4334 -2.9499 0.2607

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