GENERAL INFO

Title: 000236070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4S
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: -1372.10045829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6210 4.0107 -2.9384 5.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2601 -130.8863 -146.1792 5.6371 6.1885 7.5208

JOB |

Energies

Energy Value Units
SCF Done: -1372.10041295 Eh
Zero-point correction 0.297679 Eh
Thermal correction to Energy 0.319269 Eh
Thermal correction to Enthalpy 0.320213 Eh
Thermal correction to Gibbs Free Energy 0.243269 Eh
Sum of electronic and zero-point Energies -1371.802734 Eh
Sum of electronic and thermal Energies -1371.781144 Eh
Sum of electronic and thermal Enthalpies -1371.780200 Eh
Sum of electronic and thermal Free Energies -1371.857144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8473 -3.3262 -3.6507 5.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7288 -129.5967 -148.5106 4.7726 -2.6925 -2.5810

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