GENERAL INFO

Title: 000039712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26191
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: -1493.41339165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2026 -0.8207 -0.4544 0.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3096 -145.1791 -162.4701 1.6397 -0.3149 0.0663

JOB |

Energies

Energy Value Units
SCF Done: -1493.41339726 Eh
Zero-point correction 0.434077 Eh
Thermal correction to Energy 0.461662 Eh
Thermal correction to Enthalpy 0.462606 Eh
Thermal correction to Gibbs Free Energy 0.373538 Eh
Sum of electronic and zero-point Energies -1492.979320 Eh
Sum of electronic and thermal Energies -1492.951736 Eh
Sum of electronic and thermal Enthalpies -1492.950791 Eh
Sum of electronic and thermal Free Energies -1493.039859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3125 -0.5279 0.7383 0.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6856 -147.8316 -159.7505 -0.9816 0.0182 -6.4786

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