GENERAL INFO

Title: 000124236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 7 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: -1846.74379928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3042 -1.2321 -3.1254 4.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6828 -193.0157 -186.4663 -32.2309 -8.1997 11.2555

JOB |

Energies

Energy Value Units
SCF Done: -1846.74368456 Eh
Zero-point correction 0.420170 Eh
Thermal correction to Energy 0.451850 Eh
Thermal correction to Enthalpy 0.452794 Eh
Thermal correction to Gibbs Free Energy 0.353610 Eh
Sum of electronic and zero-point Energies -1846.323515 Eh
Sum of electronic and thermal Energies -1846.291835 Eh
Sum of electronic and thermal Enthalpies -1846.290891 Eh
Sum of electronic and thermal Free Energies -1846.390075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8044 0.5926 2.8931 4.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0739 -198.1941 -185.6381 29.7687 7.1018 4.0607

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