GENERAL INFO

Title: 000179117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 6 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: -1737.23950576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1175 0.0664 1.6453 1.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0275 -157.8747 -170.5744 16.1862 4.0372 -4.3673

JOB |

Energies

Energy Value Units
SCF Done: -1737.23942151 Eh
Zero-point correction 0.476189 Eh
Thermal correction to Energy 0.508498 Eh
Thermal correction to Enthalpy 0.509442 Eh
Thermal correction to Gibbs Free Energy 0.410506 Eh
Sum of electronic and zero-point Energies -1736.763232 Eh
Sum of electronic and thermal Energies -1736.730923 Eh
Sum of electronic and thermal Enthalpies -1736.729979 Eh
Sum of electronic and thermal Free Energies -1736.828915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6759 1.1673 1.4635 1.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5553 -186.5213 -169.7594 1.3001 0.6896 -3.8226

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