GENERAL INFO

Title: 000279787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O6S2
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: -1904.20669395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6377 -4.9515 -8.9616 10.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7190 -157.3954 -172.3828 -10.6951 5.5564 -10.0373

JOB |

Energies

Energy Value Units
SCF Done: -1904.20663113 Eh
Zero-point correction 0.315737 Eh
Thermal correction to Energy 0.342001 Eh
Thermal correction to Enthalpy 0.342945 Eh
Thermal correction to Gibbs Free Energy 0.255187 Eh
Sum of electronic and zero-point Energies -1903.890894 Eh
Sum of electronic and thermal Energies -1903.864630 Eh
Sum of electronic and thermal Enthalpies -1903.863686 Eh
Sum of electronic and thermal Free Energies -1903.951444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8520 4.4937 9.0338 10.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2034 -160.1202 -169.9988 5.9622 -7.1335 -7.4845

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