GENERAL INFO

Title: 000215724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4S
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: -1258.15357696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8386 1.4150 3.1263 4.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0874 -111.2515 -115.7598 6.1876 5.4160 -1.7073

JOB |

Energies

Energy Value Units
SCF Done: -1258.15365215 Eh
Zero-point correction 0.282301 Eh
Thermal correction to Energy 0.302865 Eh
Thermal correction to Enthalpy 0.303810 Eh
Thermal correction to Gibbs Free Energy 0.230482 Eh
Sum of electronic and zero-point Energies -1257.871351 Eh
Sum of electronic and thermal Energies -1257.850787 Eh
Sum of electronic and thermal Enthalpies -1257.849843 Eh
Sum of electronic and thermal Free Energies -1257.923170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5754 -2.9504 2.9396 4.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0287 -117.1502 -115.1294 5.5799 -2.4388 4.1919

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