GENERAL INFO

Title: 000186498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1296.91179819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4993 -2.5009 -3.0388 5.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4952 -129.6221 -132.0420 3.2446 8.3528 -5.1613

JOB |

Energies

Energy Value Units
SCF Done: -1296.91183533 Eh
Zero-point correction 0.293520 Eh
Thermal correction to Energy 0.313672 Eh
Thermal correction to Enthalpy 0.314616 Eh
Thermal correction to Gibbs Free Energy 0.242658 Eh
Sum of electronic and zero-point Energies -1296.618315 Eh
Sum of electronic and thermal Energies -1296.598164 Eh
Sum of electronic and thermal Enthalpies -1296.597219 Eh
Sum of electronic and thermal Free Energies -1296.669178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4247 3.5747 -1.8393 5.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7637 -131.9622 -129.5348 6.9601 -5.6197 4.9861

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