GENERAL INFO

Title: 000187621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1493.17695868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2165 0.0800 3.6913 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6012 -165.9417 -172.3359 12.1093 1.6744 -10.1665

JOB |

Energies

Energy Value Units
SCF Done: -1493.17695387 Eh
Zero-point correction 0.431712 Eh
Thermal correction to Energy 0.459514 Eh
Thermal correction to Enthalpy 0.460458 Eh
Thermal correction to Gibbs Free Energy 0.370239 Eh
Sum of electronic and zero-point Energies -1492.745242 Eh
Sum of electronic and thermal Energies -1492.717440 Eh
Sum of electronic and thermal Enthalpies -1492.716496 Eh
Sum of electronic and thermal Free Energies -1492.806715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 0.0656 -3.6964 3.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8318 -168.6368 -171.5618 -6.9771 -2.1864 11.1590

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