GENERAL INFO

Title: 000293863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14S4
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: -2209.17217970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3311 0.8562 2.3162 4.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0437 -146.3785 -137.7934 -4.5250 -6.4281 -4.9760

JOB |

Energies

Energy Value Units
SCF Done: -2209.17215991 Eh
Zero-point correction 0.251564 Eh
Thermal correction to Energy 0.270965 Eh
Thermal correction to Enthalpy 0.271909 Eh
Thermal correction to Gibbs Free Energy 0.201612 Eh
Sum of electronic and zero-point Energies -2208.920595 Eh
Sum of electronic and thermal Energies -2208.901195 Eh
Sum of electronic and thermal Enthalpies -2208.900251 Eh
Sum of electronic and thermal Free Energies -2208.970547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5231 -0.0661 -2.1865 4.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7834 -143.8851 -138.2348 2.5705 4.9835 -4.8444

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