GENERAL INFO

Title: 000119114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 2 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: -1223.14048648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5105 2.9383 -0.7579 3.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2207 -115.5170 -126.5439 -3.8938 -0.3192 0.1273

JOB |

Energies

Energy Value Units
SCF Done: -1223.14033783 Eh
Zero-point correction 0.316412 Eh
Thermal correction to Energy 0.333254 Eh
Thermal correction to Enthalpy 0.334198 Eh
Thermal correction to Gibbs Free Energy 0.270234 Eh
Sum of electronic and zero-point Energies -1222.823926 Eh
Sum of electronic and thermal Energies -1222.807084 Eh
Sum of electronic and thermal Enthalpies -1222.806139 Eh
Sum of electronic and thermal Free Energies -1222.870103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4985 1.7740 0.3531 3.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5360 -116.1727 -126.3179 0.1159 -1.5739 -0.9025

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