GENERAL INFO

Title: 000290279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3S2
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: -1461.97475817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2552 -3.0575 -0.2518 5.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2944 -117.9027 -106.1807 1.5140 1.0749 -5.4027

JOB |

Energies

Energy Value Units
SCF Done: -1461.97479066 Eh
Zero-point correction 0.173250 Eh
Thermal correction to Energy 0.189046 Eh
Thermal correction to Enthalpy 0.189991 Eh
Thermal correction to Gibbs Free Energy 0.127183 Eh
Sum of electronic and zero-point Energies -1461.801540 Eh
Sum of electronic and thermal Energies -1461.785744 Eh
Sum of electronic and thermal Enthalpies -1461.784800 Eh
Sum of electronic and thermal Free Energies -1461.847607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3064 -2.8978 -0.7638 5.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1822 -118.5897 -104.2236 -1.8640 1.6334 0.1166

Report data Creative Commons License
This HTML file Creative Commons License