GENERAL INFO

Title: 000004448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1733.53886285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4107 -5.1782 -5.8008 8.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3873 -184.8812 -175.2284 10.6865 7.2370 -9.9105

JOB |

Energies

Energy Value Units
SCF Done: -1733.53886005 Eh
Zero-point correction 0.411775 Eh
Thermal correction to Energy 0.440378 Eh
Thermal correction to Enthalpy 0.441322 Eh
Thermal correction to Gibbs Free Energy 0.345728 Eh
Sum of electronic and zero-point Energies -1733.127085 Eh
Sum of electronic and thermal Energies -1733.098482 Eh
Sum of electronic and thermal Enthalpies -1733.097538 Eh
Sum of electronic and thermal Free Energies -1733.193132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3678 7.4434 2.3353 8.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7514 -184.2902 -174.6146 9.5804 7.7837 -8.8501

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