GENERAL INFO

Title: 000093196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 I 1 N 2 O 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1360.96216428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2268 1.6064 2.7563 5.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4762 -154.0403 -157.8266 -5.7607 -5.9069 -8.4294

JOB |

Energies

Energy Value Units
SCF Done: -1360.96217239 Eh
Zero-point correction 0.271659 Eh
Thermal correction to Energy 0.293849 Eh
Thermal correction to Enthalpy 0.294794 Eh
Thermal correction to Gibbs Free Energy 0.217264 Eh
Sum of electronic and zero-point Energies -1360.690513 Eh
Sum of electronic and thermal Energies -1360.668323 Eh
Sum of electronic and thermal Enthalpies -1360.667379 Eh
Sum of electronic and thermal Free Energies -1360.744909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0435 -0.3187 -3.4051 5.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5185 -154.1568 -159.6053 5.0721 -9.3512 7.3326

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