GENERAL INFO

Title: 000160253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 I 1 N 2 O 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: -620.410900332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3243 -1.1272 -3.0734 3.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7670 -91.5018 -99.9617 8.1403 3.6650 4.6790

JOB |

Energies

Energy Value Units
SCF Done: -620.410938539 Eh
Zero-point correction 0.204974 Eh
Thermal correction to Energy 0.220621 Eh
Thermal correction to Enthalpy 0.221565 Eh
Thermal correction to Gibbs Free Energy 0.156453 Eh
Sum of electronic and zero-point Energies -620.205964 Eh
Sum of electronic and thermal Energies -620.190317 Eh
Sum of electronic and thermal Enthalpies -620.189373 Eh
Sum of electronic and thermal Free Energies -620.254485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4544 -1.6683 -2.7979 3.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7528 -103.3889 -89.7007 -2.0980 -12.8482 -1.8651

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