GENERAL INFO

Title: 000103141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 2 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2643.89790367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8802 12.5971 -0.7251 14.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6723 -206.1776 -222.7168 39.2784 -7.9609 -5.6805

JOB |

Energies

Energy Value Units
SCF Done: -2643.89799423 Eh
Zero-point correction 0.446081 Eh
Thermal correction to Energy 0.478541 Eh
Thermal correction to Enthalpy 0.479485 Eh
Thermal correction to Gibbs Free Energy 0.382048 Eh
Sum of electronic and zero-point Energies -2643.451913 Eh
Sum of electronic and thermal Energies -2643.419453 Eh
Sum of electronic and thermal Enthalpies -2643.418509 Eh
Sum of electronic and thermal Free Energies -2643.515946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4653 -14.9150 0.7009 16.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7560 -206.2954 -222.3971 -24.2849 9.7836 -5.4882

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