GENERAL INFO

Title: 000094926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 3 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: -1298.16859532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2500 3.4871 -2.1958 5.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5292 -130.4893 -131.0436 -8.6456 6.1958 1.8883

JOB |

Energies

Energy Value Units
SCF Done: -1298.16852420 Eh
Zero-point correction 0.314507 Eh
Thermal correction to Energy 0.335692 Eh
Thermal correction to Enthalpy 0.336636 Eh
Thermal correction to Gibbs Free Energy 0.262461 Eh
Sum of electronic and zero-point Energies -1297.854017 Eh
Sum of electronic and thermal Energies -1297.832832 Eh
Sum of electronic and thermal Enthalpies -1297.831888 Eh
Sum of electronic and thermal Free Energies -1297.906063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2499 4.1130 -0.2643 5.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7578 -131.7636 -129.3328 -9.0769 0.4260 0.5825

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