GENERAL INFO

Title: 000292029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2S
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: -1220.80004995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1870 -3.1470 0.7048 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0343 -122.8271 -129.2300 -2.4396 4.9611 19.1458

JOB |

Energies

Energy Value Units
SCF Done: -1220.79999223 Eh
Zero-point correction 0.270277 Eh
Thermal correction to Energy 0.288106 Eh
Thermal correction to Enthalpy 0.289050 Eh
Thermal correction to Gibbs Free Energy 0.222493 Eh
Sum of electronic and zero-point Energies -1220.529715 Eh
Sum of electronic and thermal Energies -1220.511887 Eh
Sum of electronic and thermal Enthalpies -1220.510942 Eh
Sum of electronic and thermal Free Energies -1220.577500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2462 3.2207 -0.0307 3.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4935 -130.4353 -120.1910 -4.6340 -5.1284 -18.4225

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