GENERAL INFO

Title: 000002270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1896.68562635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.7194 5.7906 3.0226 24.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7096 -208.2665 -225.0196 -18.1592 -34.7309 -8.6943

JOB |

Energies

Energy Value Units
SCF Done: -1896.68555066 Eh
Zero-point correction 0.408179 Eh
Thermal correction to Energy 0.439051 Eh
Thermal correction to Enthalpy 0.439995 Eh
Thermal correction to Gibbs Free Energy 0.339841 Eh
Sum of electronic and zero-point Energies -1896.277372 Eh
Sum of electronic and thermal Energies -1896.246500 Eh
Sum of electronic and thermal Enthalpies -1896.245555 Eh
Sum of electronic and thermal Free Energies -1896.345710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4786 -2.9713 2.8619 23.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9206 -209.7573 -221.6176 -17.7374 33.7897 9.6950

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