GENERAL INFO

Title: 000103169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1415.61964285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 -4.4537 -0.5019 4.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1861 -123.7714 -119.7998 0.6652 -7.7609 -0.4036

JOB |

Energies

Energy Value Units
SCF Done: -1415.61962451 Eh
Zero-point correction 0.288545 Eh
Thermal correction to Energy 0.308373 Eh
Thermal correction to Enthalpy 0.309317 Eh
Thermal correction to Gibbs Free Energy 0.237100 Eh
Sum of electronic and zero-point Energies -1415.331080 Eh
Sum of electronic and thermal Energies -1415.311252 Eh
Sum of electronic and thermal Enthalpies -1415.310308 Eh
Sum of electronic and thermal Free Energies -1415.382524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7040 4.4420 0.3230 4.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2145 -121.2391 -120.7875 -0.7262 7.1162 -0.4710

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