GENERAL INFO

Title: 000058894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38142
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: -1659.75352550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8198 3.1737 -0.5625 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3540 -159.3448 -173.4154 -1.1886 10.8179 -10.0642

JOB |

Energies

Energy Value Units
SCF Done: -1659.75351619 Eh
Zero-point correction 0.428412 Eh
Thermal correction to Energy 0.459184 Eh
Thermal correction to Enthalpy 0.460128 Eh
Thermal correction to Gibbs Free Energy 0.363107 Eh
Sum of electronic and zero-point Energies -1659.325104 Eh
Sum of electronic and thermal Energies -1659.294332 Eh
Sum of electronic and thermal Enthalpies -1659.293388 Eh
Sum of electronic and thermal Free Energies -1659.390409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5938 3.4062 -0.0948 4.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7981 -154.0122 -175.2543 3.5563 12.1571 5.8527

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