GENERAL INFO

Title: 000260372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159589
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: -1223.02816218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0759 -6.0165 1.9294 8.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7483 -139.6273 -121.4160 -12.4846 0.1231 5.9715

JOB |

Energies

Energy Value Units
SCF Done: -1223.02817794 Eh
Zero-point correction 0.310779 Eh
Thermal correction to Energy 0.331170 Eh
Thermal correction to Enthalpy 0.332114 Eh
Thermal correction to Gibbs Free Energy 0.260212 Eh
Sum of electronic and zero-point Energies -1222.717398 Eh
Sum of electronic and thermal Energies -1222.697008 Eh
Sum of electronic and thermal Enthalpies -1222.696064 Eh
Sum of electronic and thermal Free Energies -1222.767966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2642 5.8544 -1.9230 8.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3253 -137.4762 -121.4791 12.2849 -0.2691 5.6721

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