GENERAL INFO

Title: 000261141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O5S3
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: -1958.49548028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5243 -7.4731 -2.6206 10.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1670 -131.4219 -127.8532 -15.8815 -4.7899 -6.2720

JOB |

Energies

Energy Value Units
SCF Done: -1958.49549378 Eh
Zero-point correction 0.233365 Eh
Thermal correction to Energy 0.252552 Eh
Thermal correction to Enthalpy 0.253497 Eh
Thermal correction to Gibbs Free Energy 0.184438 Eh
Sum of electronic and zero-point Energies -1958.262129 Eh
Sum of electronic and thermal Energies -1958.242941 Eh
Sum of electronic and thermal Enthalpies -1958.241997 Eh
Sum of electronic and thermal Free Energies -1958.311055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8076 7.0973 2.9265 10.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3201 -129.0815 -128.5864 11.1553 4.4367 -6.6925

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