GENERAL INFO

Title: 000122461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 8 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: -2052.06916120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5534 0.5920 -4.1851 5.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5553 -257.5955 -242.9851 15.3521 10.2801 -20.1609

JOB |

Energies

Energy Value Units
SCF Done: -2052.06919943 Eh
Zero-point correction 0.431075 Eh
Thermal correction to Energy 0.464817 Eh
Thermal correction to Enthalpy 0.465762 Eh
Thermal correction to Gibbs Free Energy 0.358366 Eh
Sum of electronic and zero-point Energies -2051.638125 Eh
Sum of electronic and thermal Energies -2051.604382 Eh
Sum of electronic and thermal Enthalpies -2051.603438 Eh
Sum of electronic and thermal Free Energies -2051.710833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7007 2.9808 3.7848 5.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4445 -212.3415 -240.0168 -39.0353 23.2194 7.3964

Report data Creative Commons License
This HTML file Creative Commons License