GENERAL INFO

Title: 000284063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO4S2
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: -1465.49600932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7918 -3.3849 0.1824 4.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6022 -95.4361 -113.5723 -13.2709 16.6507 10.1628

JOB |

Energies

Energy Value Units
SCF Done: -1465.49601817 Eh
Zero-point correction 0.248547 Eh
Thermal correction to Energy 0.269046 Eh
Thermal correction to Enthalpy 0.269990 Eh
Thermal correction to Gibbs Free Energy 0.199333 Eh
Sum of electronic and zero-point Energies -1465.247472 Eh
Sum of electronic and thermal Energies -1465.226972 Eh
Sum of electronic and thermal Enthalpies -1465.226028 Eh
Sum of electronic and thermal Free Energies -1465.296685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0452 -1.6900 0.2476 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0170 -106.7314 -114.5317 -9.5912 10.4741 16.4620

Report data Creative Commons License
This HTML file Creative Commons License