GENERAL INFO

Title: 000244699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3S
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: -1299.37252429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7267 -5.7046 2.8485 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8089 -144.7153 -137.4090 4.9411 -0.9512 1.1652

JOB |

Energies

Energy Value Units
SCF Done: -1299.37249795 Eh
Zero-point correction 0.337878 Eh
Thermal correction to Energy 0.359305 Eh
Thermal correction to Enthalpy 0.360249 Eh
Thermal correction to Gibbs Free Energy 0.287692 Eh
Sum of electronic and zero-point Energies -1299.034620 Eh
Sum of electronic and thermal Energies -1299.013193 Eh
Sum of electronic and thermal Enthalpies -1299.012249 Eh
Sum of electronic and thermal Free Energies -1299.084806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8944 -5.9336 -2.1242 6.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6939 -143.0993 -137.1196 -6.0328 -0.5776 0.2098

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