GENERAL INFO

Title: 000225596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2S
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: -1262.28044541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3396 5.4610 0.7988 5.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8764 -141.5620 -124.5030 21.9506 -4.6653 -6.2450

JOB |

Energies

Energy Value Units
SCF Done: -1262.28042620 Eh
Zero-point correction 0.339738 Eh
Thermal correction to Energy 0.359937 Eh
Thermal correction to Enthalpy 0.360881 Eh
Thermal correction to Gibbs Free Energy 0.287835 Eh
Sum of electronic and zero-point Energies -1261.940688 Eh
Sum of electronic and thermal Energies -1261.920489 Eh
Sum of electronic and thermal Enthalpies -1261.919545 Eh
Sum of electronic and thermal Free Energies -1261.992592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7269 4.3385 -3.3503 5.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3500 -133.0578 -134.9561 -19.7505 4.9714 11.6952

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