GENERAL INFO

Title: 000002077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -1659.79469789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3972 1.5166 -0.5694 4.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2875 -166.5048 -166.4084 9.0681 1.4123 5.0208

JOB |

Energies

Energy Value Units
SCF Done: -1659.79461844 Eh
Zero-point correction 0.433039 Eh
Thermal correction to Energy 0.461553 Eh
Thermal correction to Enthalpy 0.462497 Eh
Thermal correction to Gibbs Free Energy 0.368238 Eh
Sum of electronic and zero-point Energies -1659.361579 Eh
Sum of electronic and thermal Energies -1659.333066 Eh
Sum of electronic and thermal Enthalpies -1659.332121 Eh
Sum of electronic and thermal Free Energies -1659.426380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4550 0.4196 1.3883 4.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0161 -165.5062 -171.6696 -9.3340 5.2832 1.7066

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