GENERAL INFO

Title: 000066384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1382.56144688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5895 1.5380 1.6323 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6246 -153.9661 -152.5466 1.8839 -2.7849 0.1851

JOB |

Energies

Energy Value Units
SCF Done: -1382.56144431 Eh
Zero-point correction 0.475064 Eh
Thermal correction to Energy 0.499599 Eh
Thermal correction to Enthalpy 0.500543 Eh
Thermal correction to Gibbs Free Energy 0.417902 Eh
Sum of electronic and zero-point Energies -1382.086381 Eh
Sum of electronic and thermal Energies -1382.061846 Eh
Sum of electronic and thermal Enthalpies -1382.060902 Eh
Sum of electronic and thermal Free Energies -1382.143543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6128 1.4806 -1.6622 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5041 -153.6284 -152.6035 -1.8939 -2.9257 -0.1658

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