GENERAL INFO

Title: 000213932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2S2
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: -1353.61058035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4642 -0.4569 1.5975 1.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4801 -93.8482 -105.8148 7.5289 -2.6805 4.4116

JOB |

Energies

Energy Value Units
SCF Done: -1353.61045190 Eh
Zero-point correction 0.254727 Eh
Thermal correction to Energy 0.271965 Eh
Thermal correction to Enthalpy 0.272910 Eh
Thermal correction to Gibbs Free Energy 0.206536 Eh
Sum of electronic and zero-point Energies -1353.355725 Eh
Sum of electronic and thermal Energies -1353.338486 Eh
Sum of electronic and thermal Enthalpies -1353.337542 Eh
Sum of electronic and thermal Free Energies -1353.403916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4087 1.0126 -1.3350 1.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7648 -99.5160 -101.7910 -4.2173 0.8249 6.0649

Report data Creative Commons License
This HTML file Creative Commons License