GENERAL INFO

Title: 000263625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO4S2
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: -1388.19415703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7303 0.1829 -0.9631 1.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5035 -105.6376 -93.0559 7.3659 5.1649 -15.0869

JOB |

Energies

Energy Value Units
SCF Done: -1388.19422398 Eh
Zero-point correction 0.213503 Eh
Thermal correction to Energy 0.231739 Eh
Thermal correction to Enthalpy 0.232683 Eh
Thermal correction to Gibbs Free Energy 0.168405 Eh
Sum of electronic and zero-point Energies -1387.980721 Eh
Sum of electronic and thermal Energies -1387.962485 Eh
Sum of electronic and thermal Enthalpies -1387.961541 Eh
Sum of electronic and thermal Free Energies -1388.025819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7037 -0.2245 0.9738 1.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7234 -104.0448 -95.3285 -5.9807 -5.0340 -16.0456

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