GENERAL INFO

Title: 000027432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1412.41960456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8020 -12.4136 1.9330 17.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2138 -82.1137 -138.7700 -24.5623 5.3039 -13.4835

JOB |

Energies

Energy Value Units
SCF Done: -1412.41960284 Eh
Zero-point correction 0.401996 Eh
Thermal correction to Energy 0.426295 Eh
Thermal correction to Enthalpy 0.427239 Eh
Thermal correction to Gibbs Free Energy 0.346304 Eh
Sum of electronic and zero-point Energies -1412.017607 Eh
Sum of electronic and thermal Energies -1411.993308 Eh
Sum of electronic and thermal Enthalpies -1411.992364 Eh
Sum of electronic and thermal Free Energies -1412.073299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4800 -3.8345 1.3363 16.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8339 -116.8511 -140.4169 0.0724 -9.0131 -1.6453

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