GENERAL INFO

Title: 000141237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1848.05368782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5505 0.0551 0.0242 4.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9773 -137.0613 -132.0256 0.0546 -0.0752 5.1137

JOB |

Energies

Energy Value Units
SCF Done: -1848.05369580 Eh
Zero-point correction 0.233042 Eh
Thermal correction to Energy 0.250416 Eh
Thermal correction to Enthalpy 0.251360 Eh
Thermal correction to Gibbs Free Energy 0.186651 Eh
Sum of electronic and zero-point Energies -1847.820654 Eh
Sum of electronic and thermal Energies -1847.803280 Eh
Sum of electronic and thermal Enthalpies -1847.802336 Eh
Sum of electronic and thermal Free Energies -1847.867045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5510 -0.0051 0.0017 4.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6268 -136.3997 -132.6882 0.0173 0.0002 -5.3877

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