GENERAL INFO

Title: 000234809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137921
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: -1353.61360693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6349 -3.6406 1.0578 3.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7410 -97.2399 -104.7835 9.7405 -13.0023 -2.8239

JOB |

Energies

Energy Value Units
SCF Done: -1353.61357109 Eh
Zero-point correction 0.251960 Eh
Thermal correction to Energy 0.270315 Eh
Thermal correction to Enthalpy 0.271259 Eh
Thermal correction to Gibbs Free Energy 0.199142 Eh
Sum of electronic and zero-point Energies -1353.361611 Eh
Sum of electronic and thermal Energies -1353.343256 Eh
Sum of electronic and thermal Enthalpies -1353.342312 Eh
Sum of electronic and thermal Free Energies -1353.414429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7385 3.7619 0.2834 3.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1371 -96.6333 -104.3646 -12.5296 9.8127 -1.4218

Report data Creative Commons License
This HTML file Creative Commons License