GENERAL INFO

Title: 000103392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 4 S 1
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: -1090.88567857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4796 2.6790 -0.2415 4.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5057 -108.8747 -103.8734 -3.4406 3.9955 -1.8880

JOB |

Energies

Energy Value Units
SCF Done: -1090.88570348 Eh
Zero-point correction 0.286378 Eh
Thermal correction to Energy 0.307167 Eh
Thermal correction to Enthalpy 0.308111 Eh
Thermal correction to Gibbs Free Energy 0.233176 Eh
Sum of electronic and zero-point Energies -1090.599325 Eh
Sum of electronic and thermal Energies -1090.578537 Eh
Sum of electronic and thermal Enthalpies -1090.577592 Eh
Sum of electronic and thermal Free Energies -1090.652528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5426 2.5956 0.2381 4.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9374 -107.7299 -104.4728 -3.3064 3.1923 -2.9428

Report data Creative Commons License
This HTML file Creative Commons License