GENERAL INFO

Title: 000091769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1490.52864394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6158 -0.7806 2.3921 2.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6926 -152.8767 -156.2101 -9.0616 3.9381 -13.5337

JOB |

Energies

Energy Value Units
SCF Done: -1490.52866028 Eh
Zero-point correction 0.448389 Eh
Thermal correction to Energy 0.473275 Eh
Thermal correction to Enthalpy 0.474220 Eh
Thermal correction to Gibbs Free Energy 0.391403 Eh
Sum of electronic and zero-point Energies -1490.080272 Eh
Sum of electronic and thermal Energies -1490.055385 Eh
Sum of electronic and thermal Enthalpies -1490.054441 Eh
Sum of electronic and thermal Free Energies -1490.137257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8153 -0.3285 -2.4367 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2882 -160.8160 -158.1273 10.8643 -12.5423 -7.4802

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