GENERAL INFO

Title: 000225335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3S2
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: -1388.23422109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 -6.1053 -2.6171 6.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5083 -100.9071 -100.4888 -8.1154 -6.4435 -2.9466

JOB |

Energies

Energy Value Units
SCF Done: -1388.23416565 Eh
Zero-point correction 0.202959 Eh
Thermal correction to Energy 0.220917 Eh
Thermal correction to Enthalpy 0.221862 Eh
Thermal correction to Gibbs Free Energy 0.153430 Eh
Sum of electronic and zero-point Energies -1388.031207 Eh
Sum of electronic and thermal Energies -1388.013248 Eh
Sum of electronic and thermal Enthalpies -1388.012304 Eh
Sum of electronic and thermal Free Energies -1388.080736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5024 6.5358 1.0795 6.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0078 -98.0382 -99.4218 9.9179 3.0859 -2.0584

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