GENERAL INFO

Title: 000041238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 O 9 S 2
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: -2335.94548730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8230 13.4787 0.7959 13.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.1793 -214.1726 -203.4066 -1.5614 -20.6973 3.1257

JOB |

Energies

Energy Value Units
SCF Done: -2335.94548718 Eh
Zero-point correction 0.340959 Eh
Thermal correction to Energy 0.374379 Eh
Thermal correction to Enthalpy 0.375323 Eh
Thermal correction to Gibbs Free Energy 0.269864 Eh
Sum of electronic and zero-point Energies -2335.604529 Eh
Sum of electronic and thermal Energies -2335.571108 Eh
Sum of electronic and thermal Enthalpies -2335.570164 Eh
Sum of electronic and thermal Free Energies -2335.675623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6565 13.4687 1.0721 13.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9393 -203.3848 -203.5408 -1.4139 -21.0370 2.7856

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