GENERAL INFO

Title: 000192620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1457.48083153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5422 0.1231 0.7196 0.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3466 -157.5205 -156.4324 5.2521 -6.2507 0.6389

JOB |

Energies

Energy Value Units
SCF Done: -1457.48080716 Eh
Zero-point correction 0.458188 Eh
Thermal correction to Energy 0.486408 Eh
Thermal correction to Enthalpy 0.487352 Eh
Thermal correction to Gibbs Free Energy 0.392964 Eh
Sum of electronic and zero-point Energies -1457.022619 Eh
Sum of electronic and thermal Energies -1456.994399 Eh
Sum of electronic and thermal Enthalpies -1456.993455 Eh
Sum of electronic and thermal Free Energies -1457.087843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7423 -0.3211 0.4159 0.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3155 -155.6068 -160.2049 2.9011 6.0982 0.3377

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