GENERAL INFO

Title: 000184955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 1 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: -1242.57442535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5606 -3.0220 0.9961 3.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7681 -147.8251 -129.9562 -14.0798 9.7962 -4.7653

JOB |

Energies

Energy Value Units
SCF Done: -1242.57446336 Eh
Zero-point correction 0.352487 Eh
Thermal correction to Energy 0.374378 Eh
Thermal correction to Enthalpy 0.375322 Eh
Thermal correction to Gibbs Free Energy 0.299258 Eh
Sum of electronic and zero-point Energies -1242.221976 Eh
Sum of electronic and thermal Energies -1242.200086 Eh
Sum of electronic and thermal Enthalpies -1242.199141 Eh
Sum of electronic and thermal Free Energies -1242.275206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5746 -2.8787 -1.3503 3.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5929 -149.1979 -129.4922 13.0853 11.5697 1.7527

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