GENERAL INFO

Title: 000038395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 8 S 2
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: -2336.85837753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7789 1.0765 -0.8853 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9699 -248.0815 -192.9481 6.9346 -7.0073 -4.2135

JOB |

Energies

Energy Value Units
SCF Done: -2336.85837838 Eh
Zero-point correction 0.431316 Eh
Thermal correction to Energy 0.467814 Eh
Thermal correction to Enthalpy 0.468758 Eh
Thermal correction to Gibbs Free Energy 0.353042 Eh
Sum of electronic and zero-point Energies -2336.427062 Eh
Sum of electronic and thermal Energies -2336.390564 Eh
Sum of electronic and thermal Enthalpies -2336.389620 Eh
Sum of electronic and thermal Free Energies -2336.505336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9107 -0.1686 -0.7963 4.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4188 -248.2238 -193.1043 -6.4989 6.5787 -3.2626

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