GENERAL INFO

Title: 000023270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 9 S 3
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: -2580.43500622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8084 0.0743 1.1424 1.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5174 -193.4268 -208.2806 9.7003 21.4828 -3.3331

JOB |

Energies

Energy Value Units
SCF Done: -2580.43492456 Eh
Zero-point correction 0.297172 Eh
Thermal correction to Energy 0.328900 Eh
Thermal correction to Enthalpy 0.329844 Eh
Thermal correction to Gibbs Free Energy 0.229649 Eh
Sum of electronic and zero-point Energies -2580.137752 Eh
Sum of electronic and thermal Energies -2580.106025 Eh
Sum of electronic and thermal Enthalpies -2580.105081 Eh
Sum of electronic and thermal Free Energies -2580.205276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9825 0.0965 -0.9952 1.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3175 -192.2339 -203.5979 4.1744 -27.8615 -4.5397

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