GENERAL INFO

Title: 000285818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14S4
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: -2247.23553603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8357 1.6860 -0.4028 6.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1301 -142.6284 -151.5463 0.8236 0.0319 2.2507

JOB |

Energies

Energy Value Units
SCF Done: -2247.23549162 Eh
Zero-point correction 0.255317 Eh
Thermal correction to Energy 0.275315 Eh
Thermal correction to Enthalpy 0.276259 Eh
Thermal correction to Gibbs Free Energy 0.203167 Eh
Sum of electronic and zero-point Energies -2246.980174 Eh
Sum of electronic and thermal Energies -2246.960177 Eh
Sum of electronic and thermal Enthalpies -2246.959232 Eh
Sum of electronic and thermal Free Energies -2247.032325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0341 0.6163 -0.5170 6.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6580 -143.6778 -150.5280 -4.8567 -0.7559 3.3212

Report data Creative Commons License
This HTML file Creative Commons License