GENERAL INFO

Title: 000054270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 I 1 N 1 O 3 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: -1002.36259487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1540 1.8282 -0.6011 1.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4037 -101.6213 -109.2459 -5.2849 10.6582 11.9812

JOB |

Energies

Energy Value Units
SCF Done: -1002.36256852 Eh
Zero-point correction 0.216514 Eh
Thermal correction to Energy 0.234380 Eh
Thermal correction to Enthalpy 0.235324 Eh
Thermal correction to Gibbs Free Energy 0.166348 Eh
Sum of electronic and zero-point Energies -1002.146055 Eh
Sum of electronic and thermal Energies -1002.128189 Eh
Sum of electronic and thermal Enthalpies -1002.127245 Eh
Sum of electronic and thermal Free Energies -1002.196220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9135 1.6126 0.5404 1.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4596 -100.4153 -105.4161 -2.8886 13.9332 -5.1569

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