GENERAL INFO

Title: 000179713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 S 3
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: -1807.45863407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3393 -0.3806 -0.0009 0.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1932 -117.2435 -139.6742 -7.2224 -0.0052 0.0201

JOB |

Energies

Energy Value Units
SCF Done: -1807.45862680 Eh
Zero-point correction 0.177311 Eh
Thermal correction to Energy 0.194782 Eh
Thermal correction to Enthalpy 0.195726 Eh
Thermal correction to Gibbs Free Energy 0.126527 Eh
Sum of electronic and zero-point Energies -1807.281316 Eh
Sum of electronic and thermal Energies -1807.263845 Eh
Sum of electronic and thermal Enthalpies -1807.262900 Eh
Sum of electronic and thermal Free Energies -1807.332099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3256 0.3926 0.0005 0.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7177 -116.6296 -139.6742 8.3809 0.0016 -0.0004

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