GENERAL INFO

Title: 000285265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2S
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: -1222.99217649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7007 -3.8035 2.4193 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2623 -129.7854 -125.8256 1.4722 -1.1261 4.3992

JOB |

Energies

Energy Value Units
SCF Done: -1222.99217301 Eh
Zero-point correction 0.313952 Eh
Thermal correction to Energy 0.332602 Eh
Thermal correction to Enthalpy 0.333546 Eh
Thermal correction to Gibbs Free Energy 0.265683 Eh
Sum of electronic and zero-point Energies -1222.678221 Eh
Sum of electronic and thermal Energies -1222.659571 Eh
Sum of electronic and thermal Enthalpies -1222.658627 Eh
Sum of electronic and thermal Free Energies -1222.726490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3148 4.2950 -1.7439 4.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0113 -131.4255 -123.7120 -3.3843 2.7367 2.6989

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