GENERAL INFO

Title: 000169662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 I 1 N 5 O 4
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: -973.140458142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3084 -0.7102 2.1500 4.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5275 -130.3185 -139.9757 29.2715 0.3274 -6.2115

JOB |

Energies

Energy Value Units
SCF Done: -973.140473221 Eh
Zero-point correction 0.232284 Eh
Thermal correction to Energy 0.251180 Eh
Thermal correction to Enthalpy 0.252124 Eh
Thermal correction to Gibbs Free Energy 0.182094 Eh
Sum of electronic and zero-point Energies -972.908189 Eh
Sum of electronic and thermal Energies -972.889293 Eh
Sum of electronic and thermal Enthalpies -972.888349 Eh
Sum of electronic and thermal Free Energies -972.958379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6918 -0.0648 1.2933 4.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6046 -109.8681 -144.2222 25.4462 -9.4818 3.3404

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