GENERAL INFO

Title: 000016232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 I 1 N 2 O 5 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: -1359.98163953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1808 3.0019 5.3158 6.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9757 -169.2881 -149.7415 20.2359 -12.3271 -2.1178

JOB |

Energies

Energy Value Units
SCF Done: -1359.98161086 Eh
Zero-point correction 0.262340 Eh
Thermal correction to Energy 0.285503 Eh
Thermal correction to Enthalpy 0.286447 Eh
Thermal correction to Gibbs Free Energy 0.203003 Eh
Sum of electronic and zero-point Energies -1359.719271 Eh
Sum of electronic and thermal Energies -1359.696108 Eh
Sum of electronic and thermal Enthalpies -1359.695164 Eh
Sum of electronic and thermal Free Energies -1359.778608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2203 -2.6521 4.1454 6.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5679 -142.9036 -150.3546 31.1193 14.8247 9.6724

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