GENERAL INFO

Title: 000242189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4S2
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: -1755.11855630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5142 -3.2355 -1.6880 6.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0188 -160.6882 -172.9473 -4.8333 -13.4388 -5.7187

JOB |

Energies

Energy Value Units
SCF Done: -1755.11856977 Eh
Zero-point correction 0.330703 Eh
Thermal correction to Energy 0.355343 Eh
Thermal correction to Enthalpy 0.356287 Eh
Thermal correction to Gibbs Free Energy 0.270579 Eh
Sum of electronic and zero-point Energies -1754.787867 Eh
Sum of electronic and thermal Energies -1754.763227 Eh
Sum of electronic and thermal Enthalpies -1754.762283 Eh
Sum of electronic and thermal Free Energies -1754.847990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8991 -2.5992 -1.4707 6.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7786 -169.6091 -160.1125 17.3828 -1.3728 3.8338

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