GENERAL INFO

Title: 000109714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 5 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: -1605.50718898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4558 0.4191 -1.2951 3.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1653 -171.8435 -174.7983 -26.6194 -15.0046 -6.0429

JOB |

Energies

Energy Value Units
SCF Done: -1605.50717869 Eh
Zero-point correction 0.434989 Eh
Thermal correction to Energy 0.464860 Eh
Thermal correction to Enthalpy 0.465804 Eh
Thermal correction to Gibbs Free Energy 0.369105 Eh
Sum of electronic and zero-point Energies -1605.072190 Eh
Sum of electronic and thermal Energies -1605.042319 Eh
Sum of electronic and thermal Enthalpies -1605.041375 Eh
Sum of electronic and thermal Free Energies -1605.138074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 -0.4545 1.2948 3.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6974 -171.3079 -174.5996 26.1982 14.6810 -5.6516

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