GENERAL INFO

Title: 000257319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4S2
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: -1634.13937136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3884 1.4610 4.8279 5.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2491 -133.8231 -136.1901 5.7935 4.4202 1.6568

JOB |

Energies

Energy Value Units
SCF Done: -1634.13941372 Eh
Zero-point correction 0.267491 Eh
Thermal correction to Energy 0.288658 Eh
Thermal correction to Enthalpy 0.289602 Eh
Thermal correction to Gibbs Free Energy 0.214226 Eh
Sum of electronic and zero-point Energies -1633.871923 Eh
Sum of electronic and thermal Energies -1633.850756 Eh
Sum of electronic and thermal Enthalpies -1633.849811 Eh
Sum of electronic and thermal Free Energies -1633.925188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3607 5.0114 0.5905 5.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2756 -133.7633 -135.7432 5.2180 0.2404 0.2273

Report data Creative Commons License
This HTML file Creative Commons License