GENERAL INFO

Title: 000096286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4 S 2
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: -1448.60112629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3356 2.7592 -0.4939 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7106 -101.5363 -111.1648 2.1776 -2.9368 -3.1067

JOB |

Energies

Energy Value Units
SCF Done: -1448.60097607 Eh
Zero-point correction 0.237487 Eh
Thermal correction to Energy 0.256812 Eh
Thermal correction to Enthalpy 0.257756 Eh
Thermal correction to Gibbs Free Energy 0.182512 Eh
Sum of electronic and zero-point Energies -1448.363489 Eh
Sum of electronic and thermal Energies -1448.344164 Eh
Sum of electronic and thermal Enthalpies -1448.343220 Eh
Sum of electronic and thermal Free Energies -1448.418464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3736 2.7753 0.2320 3.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9831 -99.9200 -112.0133 -3.0479 -3.0782 2.5666

Report data Creative Commons License
This HTML file Creative Commons License