GENERAL INFO

Title: 000033356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1548.79026415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9815 12.5598 5.6529 15.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4295 -123.5703 -135.0612 22.3109 8.1948 11.1178

JOB |

Energies

Energy Value Units
SCF Done: -1548.79021926 Eh
Zero-point correction 0.450260 Eh
Thermal correction to Energy 0.477970 Eh
Thermal correction to Enthalpy 0.478914 Eh
Thermal correction to Gibbs Free Energy 0.389266 Eh
Sum of electronic and zero-point Energies -1548.339959 Eh
Sum of electronic and thermal Energies -1548.312249 Eh
Sum of electronic and thermal Enthalpies -1548.311305 Eh
Sum of electronic and thermal Free Energies -1548.400953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7788 11.3742 -4.7054 15.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4355 -130.3478 -136.3245 -18.0666 10.2905 -9.0571

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