GENERAL INFO

Title: 000196052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 4 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: -2494.56273263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1593 -0.1562 0.4440 9.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2418 -212.3347 -217.3297 18.7330 22.1791 -3.5763

JOB |

Energies

Energy Value Units
SCF Done: -2494.56276307 Eh
Zero-point correction 0.446330 Eh
Thermal correction to Energy 0.479174 Eh
Thermal correction to Enthalpy 0.480118 Eh
Thermal correction to Gibbs Free Energy 0.376161 Eh
Sum of electronic and zero-point Energies -2494.116433 Eh
Sum of electronic and thermal Energies -2494.083589 Eh
Sum of electronic and thermal Enthalpies -2494.082645 Eh
Sum of electronic and thermal Free Energies -2494.186602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1476 0.4764 -0.4536 9.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7011 -211.1731 -217.1062 -16.8934 -20.9166 -2.9688

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