GENERAL INFO

Title: 000241614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146359
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: -1331.92611734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6533 -2.0140 0.0082 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7231 -135.3861 -129.1987 -5.5152 6.2218 -3.3240

JOB |

Energies

Energy Value Units
SCF Done: -1331.92603730 Eh
Zero-point correction 0.262108 Eh
Thermal correction to Energy 0.282843 Eh
Thermal correction to Enthalpy 0.283787 Eh
Thermal correction to Gibbs Free Energy 0.209716 Eh
Sum of electronic and zero-point Energies -1331.663930 Eh
Sum of electronic and thermal Energies -1331.643194 Eh
Sum of electronic and thermal Enthalpies -1331.642250 Eh
Sum of electronic and thermal Free Energies -1331.716322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5944 -1.7959 -1.0114 2.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9192 -130.9539 -133.1493 -8.3404 -0.7499 -3.6098

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