GENERAL INFO

Title: 000267787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3S2
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: -1679.09483539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0530 2.2424 0.1472 2.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2067 -140.6244 -146.1022 -1.4013 22.6613 0.5374

JOB |

Energies

Energy Value Units
SCF Done: -1679.09483219 Eh
Zero-point correction 0.305147 Eh
Thermal correction to Energy 0.329028 Eh
Thermal correction to Enthalpy 0.329972 Eh
Thermal correction to Gibbs Free Energy 0.247728 Eh
Sum of electronic and zero-point Energies -1678.789685 Eh
Sum of electronic and thermal Energies -1678.765804 Eh
Sum of electronic and thermal Enthalpies -1678.764860 Eh
Sum of electronic and thermal Free Energies -1678.847104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0338 2.2474 0.0271 2.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9443 -137.4536 -146.4101 -0.3400 22.5820 0.0228

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