GENERAL INFO

Title: 000200162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1 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: -1303.82193672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1817 1.7368 0.0756 2.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2864 -135.7854 -136.3360 0.2448 -1.8181 -4.6292

JOB |

Energies

Energy Value Units
SCF Done: -1303.82183107 Eh
Zero-point correction 0.400900 Eh
Thermal correction to Energy 0.423735 Eh
Thermal correction to Enthalpy 0.424679 Eh
Thermal correction to Gibbs Free Energy 0.344739 Eh
Sum of electronic and zero-point Energies -1303.420931 Eh
Sum of electronic and thermal Energies -1303.398096 Eh
Sum of electronic and thermal Enthalpies -1303.397152 Eh
Sum of electronic and thermal Free Energies -1303.477092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7433 -1.8118 0.7626 2.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0693 -132.9084 -139.4585 -2.2092 1.3242 3.4357

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