GENERAL INFO

Title: 000057419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 S 2
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: -1109.97324987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6358 -0.3283 0.3836 0.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8878 -77.9145 -83.3596 -0.8918 -3.3256 0.0832

JOB |

Energies

Energy Value Units
SCF Done: -1109.97326398 Eh
Zero-point correction 0.222755 Eh
Thermal correction to Energy 0.235487 Eh
Thermal correction to Enthalpy 0.236431 Eh
Thermal correction to Gibbs Free Energy 0.184007 Eh
Sum of electronic and zero-point Energies -1109.750509 Eh
Sum of electronic and thermal Energies -1109.737777 Eh
Sum of electronic and thermal Enthalpies -1109.736833 Eh
Sum of electronic and thermal Free Energies -1109.789257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6221 0.3015 0.4252 0.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1263 -77.9403 -83.1606 -1.0739 3.5634 0.4026

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