GENERAL INFO

Title: 000191187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 5 S 1
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: -1486.68595106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0674 -1.7355 1.6294 4.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1427 -134.7587 -146.8415 -0.4346 -4.2999 15.9521

JOB |

Energies

Energy Value Units
SCF Done: -1486.68586472 Eh
Zero-point correction 0.330336 Eh
Thermal correction to Energy 0.352755 Eh
Thermal correction to Enthalpy 0.353699 Eh
Thermal correction to Gibbs Free Energy 0.275931 Eh
Sum of electronic and zero-point Energies -1486.355528 Eh
Sum of electronic and thermal Energies -1486.333110 Eh
Sum of electronic and thermal Enthalpies -1486.332166 Eh
Sum of electronic and thermal Free Energies -1486.409934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5953 -2.9579 0.7254 4.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7390 -136.1042 -154.5207 -11.6294 -9.2959 9.8477

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