GENERAL INFO

Title: 000220230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12S
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: -899.888350440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 1.8924 -0.1797 1.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5422 -80.9055 -94.8988 -7.5142 0.8649 -0.8237

JOB |

Energies

Energy Value Units
SCF Done: -899.888362026 Eh
Zero-point correction 0.209849 Eh
Thermal correction to Energy 0.220931 Eh
Thermal correction to Enthalpy 0.221875 Eh
Thermal correction to Gibbs Free Energy 0.172742 Eh
Sum of electronic and zero-point Energies -899.678513 Eh
Sum of electronic and thermal Energies -899.667431 Eh
Sum of electronic and thermal Enthalpies -899.666487 Eh
Sum of electronic and thermal Free Energies -899.715620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1128 -1.8977 -0.1850 1.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1938 -80.1840 -94.9146 -6.8770 -0.6465 0.8077

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