GENERAL INFO

Title: 000257132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O4S2
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: -1594.88955787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3772 -0.0789 -4.4034 4.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4289 -129.1235 -130.8822 -4.3216 -6.4334 2.2291

JOB |

Energies

Energy Value Units
SCF Done: -1594.88946734 Eh
Zero-point correction 0.239246 Eh
Thermal correction to Energy 0.259130 Eh
Thermal correction to Enthalpy 0.260074 Eh
Thermal correction to Gibbs Free Energy 0.186735 Eh
Sum of electronic and zero-point Energies -1594.650221 Eh
Sum of electronic and thermal Energies -1594.630338 Eh
Sum of electronic and thermal Enthalpies -1594.629394 Eh
Sum of electronic and thermal Free Energies -1594.702732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4800 -4.3935 0.0202 4.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5449 -129.7947 -129.8572 -5.6309 -0.3587 -0.2196

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