GENERAL INFO

Title: 000039694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 3 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: -1531.47889397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2428 -2.4875 0.7674 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2600 -147.2991 -172.4071 0.9672 -1.8628 3.3587

JOB |

Energies

Energy Value Units
SCF Done: -1531.47885386 Eh
Zero-point correction 0.440242 Eh
Thermal correction to Energy 0.467921 Eh
Thermal correction to Enthalpy 0.468865 Eh
Thermal correction to Gibbs Free Energy 0.379964 Eh
Sum of electronic and zero-point Energies -1531.038612 Eh
Sum of electronic and thermal Energies -1531.010933 Eh
Sum of electronic and thermal Enthalpies -1531.009988 Eh
Sum of electronic and thermal Free Energies -1531.098890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7817 -2.5281 1.1479 2.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4723 -147.0165 -173.1406 1.9083 -0.4562 0.6004

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