GENERAL INFO

Title: 000263237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4IN3O7
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: -1198.35226679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3037 1.0565 1.2128 1.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9958 -165.7857 -146.8439 -4.1616 -5.1005 4.6142

JOB |

Energies

Energy Value Units
SCF Done: -1198.35235405 Eh
Zero-point correction 0.158203 Eh
Thermal correction to Energy 0.177992 Eh
Thermal correction to Enthalpy 0.178937 Eh
Thermal correction to Gibbs Free Energy 0.106978 Eh
Sum of electronic and zero-point Energies -1198.194151 Eh
Sum of electronic and thermal Energies -1198.174362 Eh
Sum of electronic and thermal Enthalpies -1198.173417 Eh
Sum of electronic and thermal Free Energies -1198.245376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4850 -1.1682 -1.0379 1.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2249 -167.6963 -148.9470 8.4508 5.1014 5.6033

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