GENERAL INFO

Title: 000071447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 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: -1940.00127831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6825 -1.6230 8.5041 8.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6399 -202.4152 -211.7121 27.4567 -27.8684 3.7648

JOB |

Energies

Energy Value Units
SCF Done: -1940.00123550 Eh
Zero-point correction 0.432327 Eh
Thermal correction to Energy 0.463645 Eh
Thermal correction to Enthalpy 0.464589 Eh
Thermal correction to Gibbs Free Energy 0.363469 Eh
Sum of electronic and zero-point Energies -1939.568908 Eh
Sum of electronic and thermal Energies -1939.537591 Eh
Sum of electronic and thermal Enthalpies -1939.536647 Eh
Sum of electronic and thermal Free Energies -1939.637767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2006 4.5496 7.3952 8.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2090 -204.4581 -213.5674 0.9944 -37.5727 -3.0386

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