GENERAL INFO

Title: 000237974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO12S
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: -2163.61561764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4063 -1.0724 -1.6683 11.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0089 -169.6079 -212.3685 -8.1488 -10.0864 9.2351

JOB |

Energies

Energy Value Units
SCF Done: -2163.61560978 Eh
Zero-point correction 0.357775 Eh
Thermal correction to Energy 0.391193 Eh
Thermal correction to Enthalpy 0.392138 Eh
Thermal correction to Gibbs Free Energy 0.292236 Eh
Sum of electronic and zero-point Energies -2163.257834 Eh
Sum of electronic and thermal Energies -2163.224416 Eh
Sum of electronic and thermal Enthalpies -2163.223472 Eh
Sum of electronic and thermal Free Energies -2163.323374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3576 1.3975 -1.7621 11.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0174 -175.0635 -213.0469 -18.7722 -10.9130 4.8789

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