GENERAL INFO

Title: 000122214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 1 N 4 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: -1030.90478760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2267 -1.4804 -3.5687 10.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0746 -148.4119 -126.3647 -4.5022 6.0664 0.3993

JOB |

Energies

Energy Value Units
SCF Done: -1030.90487432 Eh
Zero-point correction 0.221871 Eh
Thermal correction to Energy 0.241253 Eh
Thermal correction to Enthalpy 0.242197 Eh
Thermal correction to Gibbs Free Energy 0.168328 Eh
Sum of electronic and zero-point Energies -1030.683003 Eh
Sum of electronic and thermal Energies -1030.663622 Eh
Sum of electronic and thermal Enthalpies -1030.662677 Eh
Sum of electronic and thermal Free Energies -1030.736546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3494 0.2224 3.5472 10.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3530 -149.2740 -127.8117 6.4632 -12.0957 -2.8757

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