GENERAL INFO

Title: 000131850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 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: -1793.76080639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9830 1.6479 3.7163 5.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5443 -184.6534 -197.7319 -14.3303 -1.6621 0.3105

JOB |

Energies

Energy Value Units
SCF Done: -1793.76076132 Eh
Zero-point correction 0.435121 Eh
Thermal correction to Energy 0.464869 Eh
Thermal correction to Enthalpy 0.465813 Eh
Thermal correction to Gibbs Free Energy 0.371613 Eh
Sum of electronic and zero-point Energies -1793.325640 Eh
Sum of electronic and thermal Energies -1793.295893 Eh
Sum of electronic and thermal Enthalpies -1793.294949 Eh
Sum of electronic and thermal Free Energies -1793.389149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9442 -1.9113 -3.6303 5.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1315 -186.2845 -197.4790 13.1438 1.3691 -1.1536

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