GENERAL INFO

Title: 000249366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20S5
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: -2458.55258922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2731 -1.9745 1.1735 2.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3530 -147.9765 -140.7568 3.5292 0.1200 3.0944

JOB |

Energies

Energy Value Units
SCF Done: -2458.55249068 Eh
Zero-point correction 0.300053 Eh
Thermal correction to Energy 0.318992 Eh
Thermal correction to Enthalpy 0.319937 Eh
Thermal correction to Gibbs Free Energy 0.252615 Eh
Sum of electronic and zero-point Energies -2458.252438 Eh
Sum of electronic and thermal Energies -2458.233498 Eh
Sum of electronic and thermal Enthalpies -2458.232554 Eh
Sum of electronic and thermal Free Energies -2458.299876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3133 -2.1106 0.8918 2.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4170 -147.6961 -139.9738 3.7546 0.3098 1.6601

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