GENERAL INFO

Title: 000156528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 2 S 3
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: -1659.28005622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 5.8211 -0.0019 5.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2273 -113.9606 -101.4355 0.0058 15.8546 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1659.28005806 Eh
Zero-point correction 0.248815 Eh
Thermal correction to Energy 0.266577 Eh
Thermal correction to Enthalpy 0.267521 Eh
Thermal correction to Gibbs Free Energy 0.200053 Eh
Sum of electronic and zero-point Energies -1659.031243 Eh
Sum of electronic and thermal Energies -1659.013481 Eh
Sum of electronic and thermal Enthalpies -1659.012537 Eh
Sum of electronic and thermal Free Energies -1659.080005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -5.8211 -0.0018 5.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1174 -114.4206 -103.5476 -0.0002 -13.6103 -0.0009

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