GENERAL INFO

Title: 000105287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1410.57295698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9816 7.2777 -2.4585 9.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9815 -106.1808 -134.8366 21.0032 -4.5173 -2.1347

JOB |

Energies

Energy Value Units
SCF Done: -1410.57293585 Eh
Zero-point correction 0.316957 Eh
Thermal correction to Energy 0.339105 Eh
Thermal correction to Enthalpy 0.340049 Eh
Thermal correction to Gibbs Free Energy 0.264414 Eh
Sum of electronic and zero-point Energies -1410.255979 Eh
Sum of electronic and thermal Energies -1410.233831 Eh
Sum of electronic and thermal Enthalpies -1410.232886 Eh
Sum of electronic and thermal Free Energies -1410.308522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4747 6.7081 0.3893 10.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2615 -112.1143 -135.3276 -11.6884 4.0574 -2.5643

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