GENERAL INFO

Title: 000167670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 I 1 N 3 O 5
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: -900.871836500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1784 -3.6606 -0.4526 3.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9261 -128.8371 -120.8090 -5.6773 8.8013 2.8436

JOB |

Energies

Energy Value Units
SCF Done: -900.871979640 Eh
Zero-point correction 0.220003 Eh
Thermal correction to Energy 0.237828 Eh
Thermal correction to Enthalpy 0.238772 Eh
Thermal correction to Gibbs Free Energy 0.172190 Eh
Sum of electronic and zero-point Energies -900.651976 Eh
Sum of electronic and thermal Energies -900.634152 Eh
Sum of electronic and thermal Enthalpies -900.633208 Eh
Sum of electronic and thermal Free Energies -900.699790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8420 -3.1984 -0.1350 3.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8179 -126.3635 -121.8180 18.1177 5.7733 7.1672

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