GENERAL INFO

Title: 000257470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO5S
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: -1216.54896484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6259 0.7248 -5.2269 7.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0434 -106.2510 -110.0935 3.7229 13.0533 -0.2003

JOB |

Energies

Energy Value Units
SCF Done: -1216.54891673 Eh
Zero-point correction 0.222430 Eh
Thermal correction to Energy 0.240297 Eh
Thermal correction to Enthalpy 0.241242 Eh
Thermal correction to Gibbs Free Energy 0.174701 Eh
Sum of electronic and zero-point Energies -1216.326487 Eh
Sum of electronic and thermal Energies -1216.308619 Eh
Sum of electronic and thermal Enthalpies -1216.307675 Eh
Sum of electronic and thermal Free Energies -1216.374216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1577 1.4291 5.4696 7.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4955 -105.9093 -112.5122 -3.0534 12.1655 -0.6161

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