GENERAL INFO

Title: 000141136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 S 4
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: -2129.45582992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0061 0.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7189 -122.8513 -142.6833 0.0000 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2129.45582992 Eh
Zero-point correction 0.172671 Eh
Thermal correction to Energy 0.187464 Eh
Thermal correction to Enthalpy 0.188408 Eh
Thermal correction to Gibbs Free Energy 0.129771 Eh
Sum of electronic and zero-point Energies -2129.283158 Eh
Sum of electronic and thermal Energies -2129.268366 Eh
Sum of electronic and thermal Enthalpies -2129.267422 Eh
Sum of electronic and thermal Free Energies -2129.326059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0061 0.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7189 -122.8513 -142.6833 -0.0001 -0.0001 0.0000

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