GENERAL INFO

Title: 000257521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO4S2
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: -1579.73559812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0186 3.4883 -0.5365 4.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8004 -125.2901 -127.3233 8.6510 -1.3959 -5.5262

JOB |

Energies

Energy Value Units
SCF Done: -1579.73556043 Eh
Zero-point correction 0.266678 Eh
Thermal correction to Energy 0.288466 Eh
Thermal correction to Enthalpy 0.289410 Eh
Thermal correction to Gibbs Free Energy 0.213472 Eh
Sum of electronic and zero-point Energies -1579.468882 Eh
Sum of electronic and thermal Energies -1579.447095 Eh
Sum of electronic and thermal Enthalpies -1579.446150 Eh
Sum of electronic and thermal Free Energies -1579.522088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5817 3.8242 -0.5305 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1743 -124.0559 -130.2465 -5.0976 0.3454 4.2300

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