GENERAL INFO

Title: 000252801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2S
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: -1338.41674107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9765 4.6212 0.4574 5.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3906 -156.3255 -136.5934 -12.5445 -4.0101 -5.7198

JOB |

Energies

Energy Value Units
SCF Done: -1338.41675637 Eh
Zero-point correction 0.355676 Eh
Thermal correction to Energy 0.376287 Eh
Thermal correction to Enthalpy 0.377231 Eh
Thermal correction to Gibbs Free Energy 0.304449 Eh
Sum of electronic and zero-point Energies -1338.061080 Eh
Sum of electronic and thermal Energies -1338.040469 Eh
Sum of electronic and thermal Enthalpies -1338.039525 Eh
Sum of electronic and thermal Free Energies -1338.112307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5305 -4.8924 -0.3004 5.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1721 -158.9804 -136.2247 8.2435 2.5638 -5.2234

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