GENERAL INFO

Title: 000229347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4S
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: -1180.66629934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9580 -1.6433 -3.0682 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8753 -109.5861 -110.0366 16.3904 -2.2062 -2.2652

JOB |

Energies

Energy Value Units
SCF Done: -1180.66628152 Eh
Zero-point correction 0.246298 Eh
Thermal correction to Energy 0.264763 Eh
Thermal correction to Enthalpy 0.265707 Eh
Thermal correction to Gibbs Free Energy 0.197598 Eh
Sum of electronic and zero-point Energies -1180.419983 Eh
Sum of electronic and thermal Energies -1180.401518 Eh
Sum of electronic and thermal Enthalpies -1180.400574 Eh
Sum of electronic and thermal Free Energies -1180.468684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7459 -0.0608 -3.5318 3.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5038 -110.2763 -112.8824 14.6538 4.3490 -2.8292

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