GENERAL INFO

Title: 000103833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 8 S 3
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: -2732.35512892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7468 -8.2596 -0.5037 10.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8745 -247.0990 -205.6818 -19.0813 -21.4659 -3.9181

JOB |

Energies

Energy Value Units
SCF Done: -2732.35508906 Eh
Zero-point correction 0.386902 Eh
Thermal correction to Energy 0.423582 Eh
Thermal correction to Enthalpy 0.424526 Eh
Thermal correction to Gibbs Free Energy 0.311263 Eh
Sum of electronic and zero-point Energies -2731.968187 Eh
Sum of electronic and thermal Energies -2731.931507 Eh
Sum of electronic and thermal Enthalpies -2731.930563 Eh
Sum of electronic and thermal Free Energies -2732.043826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3465 4.3323 7.3589 10.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6075 -214.1963 -235.3712 -6.9663 31.0264 -14.7180

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