GENERAL INFO

Title: 000186500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112509
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: -1493.17570062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2000 -2.7083 0.4334 3.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7715 -179.9136 -150.0066 3.9779 -10.1688 11.2111

JOB |

Energies

Energy Value Units
SCF Done: -1493.17570963 Eh
Zero-point correction 0.431163 Eh
Thermal correction to Energy 0.458479 Eh
Thermal correction to Enthalpy 0.459423 Eh
Thermal correction to Gibbs Free Energy 0.372334 Eh
Sum of electronic and zero-point Energies -1492.744547 Eh
Sum of electronic and thermal Energies -1492.717231 Eh
Sum of electronic and thermal Enthalpies -1492.716286 Eh
Sum of electronic and thermal Free Energies -1492.803376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7961 1.9511 -2.3086 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0720 -153.6582 -175.6949 -0.2911 13.5845 11.7291

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