GENERAL INFO

Title: 000235200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5S
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: -1332.12118236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9582 0.9443 6.1106 6.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5294 -129.8756 -123.2091 7.7743 -5.6965 0.5057

JOB |

Energies

Energy Value Units
SCF Done: -1332.12125610 Eh
Zero-point correction 0.265297 Eh
Thermal correction to Energy 0.285664 Eh
Thermal correction to Enthalpy 0.286608 Eh
Thermal correction to Gibbs Free Energy 0.212199 Eh
Sum of electronic and zero-point Energies -1331.855959 Eh
Sum of electronic and thermal Energies -1331.835592 Eh
Sum of electronic and thermal Enthalpies -1331.834648 Eh
Sum of electronic and thermal Free Energies -1331.909057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3221 -1.4116 -5.8894 6.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0934 -135.4034 -122.1573 0.2325 -3.5985 -0.7823

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