GENERAL INFO

Title: 000133576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 3 S 1
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: -1300.75447202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1326 -0.9200 5.4819 5.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5896 -119.8926 -132.5171 -7.7704 7.0023 -10.1268

JOB |

Energies

Energy Value Units
SCF Done: -1300.75445233 Eh
Zero-point correction 0.360000 Eh
Thermal correction to Energy 0.383295 Eh
Thermal correction to Enthalpy 0.384239 Eh
Thermal correction to Gibbs Free Energy 0.303330 Eh
Sum of electronic and zero-point Energies -1300.394452 Eh
Sum of electronic and thermal Energies -1300.371157 Eh
Sum of electronic and thermal Enthalpies -1300.370213 Eh
Sum of electronic and thermal Free Energies -1300.451122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0843 0.6735 -5.5186 5.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8459 -120.9206 -132.7381 7.1130 -6.5529 -9.8124

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