GENERAL INFO

Title: 000223603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2S2
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: -1642.00915483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6164 1.2724 -0.6705 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2847 -119.8843 -142.6438 -8.3152 2.3354 -3.7222

JOB |

Energies

Energy Value Units
SCF Done: -1642.00911753 Eh
Zero-point correction 0.310105 Eh
Thermal correction to Energy 0.332091 Eh
Thermal correction to Enthalpy 0.333035 Eh
Thermal correction to Gibbs Free Energy 0.252964 Eh
Sum of electronic and zero-point Energies -1641.699012 Eh
Sum of electronic and thermal Energies -1641.677026 Eh
Sum of electronic and thermal Enthalpies -1641.676082 Eh
Sum of electronic and thermal Free Energies -1641.756154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8961 -0.8812 0.5588 2.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0604 -117.9280 -142.3237 2.8466 -1.5255 -4.7153

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