GENERAL INFO

Title: 000126558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 I 1 N 5 O 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: -708.437112826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2829 2.4654 1.5092 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9165 -106.6332 -105.1474 -2.0957 -14.2404 2.2205

JOB |

Energies

Energy Value Units
SCF Done: -708.437059275 Eh
Zero-point correction 0.190846 Eh
Thermal correction to Energy 0.206052 Eh
Thermal correction to Enthalpy 0.206996 Eh
Thermal correction to Gibbs Free Energy 0.143303 Eh
Sum of electronic and zero-point Energies -708.246213 Eh
Sum of electronic and thermal Energies -708.231008 Eh
Sum of electronic and thermal Enthalpies -708.230064 Eh
Sum of electronic and thermal Free Energies -708.293757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0900 2.8673 0.4534 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0385 -102.4206 -103.9549 -1.1713 -11.0911 4.7854

Report data Creative Commons License
This HTML file Creative Commons License