GENERAL INFO

Title: 000284396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2S
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: -1221.85967782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1406 6.7123 1.9262 8.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7331 -135.7641 -131.5218 13.6783 2.3756 -1.6028

JOB |

Energies

Energy Value Units
SCF Done: -1221.85968796 Eh
Zero-point correction 0.291919 Eh
Thermal correction to Energy 0.310673 Eh
Thermal correction to Enthalpy 0.311618 Eh
Thermal correction to Gibbs Free Energy 0.245360 Eh
Sum of electronic and zero-point Energies -1221.567769 Eh
Sum of electronic and thermal Energies -1221.549015 Eh
Sum of electronic and thermal Enthalpies -1221.548070 Eh
Sum of electronic and thermal Free Energies -1221.614328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4714 6.5820 1.6103 8.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3696 -132.5219 -131.3705 13.7426 1.3704 -1.1372

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