GENERAL INFO

Title: 000272449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O9S
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: -1895.14142246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2638 -2.6766 5.5307 11.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4271 -162.2407 -198.6232 -25.5086 14.3724 -7.2744

JOB |

Energies

Energy Value Units
SCF Done: -1895.14137222 Eh
Zero-point correction 0.331374 Eh
Thermal correction to Energy 0.360473 Eh
Thermal correction to Enthalpy 0.361417 Eh
Thermal correction to Gibbs Free Energy 0.268077 Eh
Sum of electronic and zero-point Energies -1894.809998 Eh
Sum of electronic and thermal Energies -1894.780899 Eh
Sum of electronic and thermal Enthalpies -1894.779955 Eh
Sum of electronic and thermal Free Energies -1894.873295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9121 6.5532 -1.0871 11.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8817 -161.8890 -195.5013 -26.4844 -2.4730 0.9962

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