GENERAL INFO

Title: 000245493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7IN2O2
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: -541.580736929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4418 -5.6868 0.1097 6.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2407 -72.3773 -88.4031 -0.8080 -1.3173 1.2779

JOB |

Energies

Energy Value Units
SCF Done: -541.580802279 Eh
Zero-point correction 0.133346 Eh
Thermal correction to Energy 0.145190 Eh
Thermal correction to Enthalpy 0.146134 Eh
Thermal correction to Gibbs Free Energy 0.093805 Eh
Sum of electronic and zero-point Energies -541.447456 Eh
Sum of electronic and thermal Energies -541.435613 Eh
Sum of electronic and thermal Enthalpies -541.434669 Eh
Sum of electronic and thermal Free Energies -541.486997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 6.6441 -0.1185 6.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5773 -76.3395 -88.3788 -16.9594 2.1941 -0.8657

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