GENERAL INFO

Title: 000103167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83858
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: -1415.61947366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8974 -3.2682 -0.4252 3.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3573 -121.0458 -119.2088 0.2828 -6.8755 1.2957

JOB |

Energies

Energy Value Units
SCF Done: -1415.61943798 Eh
Zero-point correction 0.288671 Eh
Thermal correction to Energy 0.307395 Eh
Thermal correction to Enthalpy 0.308339 Eh
Thermal correction to Gibbs Free Energy 0.240598 Eh
Sum of electronic and zero-point Energies -1415.330767 Eh
Sum of electronic and thermal Energies -1415.312043 Eh
Sum of electronic and thermal Enthalpies -1415.311099 Eh
Sum of electronic and thermal Free Energies -1415.378840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7959 3.3127 -0.2523 3.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2602 -119.2895 -119.4293 0.3689 6.8781 -1.2598

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