GENERAL INFO

Title: 000127416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1473.50377361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9892 3.2276 -1.4898 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1643 -158.8685 -166.9793 8.7471 -6.9880 1.4423

JOB |

Energies

Energy Value Units
SCF Done: -1473.50376698 Eh
Zero-point correction 0.449748 Eh
Thermal correction to Energy 0.475725 Eh
Thermal correction to Enthalpy 0.476669 Eh
Thermal correction to Gibbs Free Energy 0.390139 Eh
Sum of electronic and zero-point Energies -1473.054019 Eh
Sum of electronic and thermal Energies -1473.028042 Eh
Sum of electronic and thermal Enthalpies -1473.027098 Eh
Sum of electronic and thermal Free Energies -1473.113628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9357 3.3511 -1.2283 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9472 -158.4833 -166.5990 10.1940 -6.6599 1.8078

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