GENERAL INFO

Title: 000228812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8INO2
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: -411.433873728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0805 0.2734 0.9462 3.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4554 -66.5683 -70.6781 -1.5293 0.8422 -4.5837

JOB |

Energies

Energy Value Units
SCF Done: -411.433840427 Eh
Zero-point correction 0.127288 Eh
Thermal correction to Energy 0.138056 Eh
Thermal correction to Enthalpy 0.139000 Eh
Thermal correction to Gibbs Free Energy 0.087634 Eh
Sum of electronic and zero-point Energies -411.306553 Eh
Sum of electronic and thermal Energies -411.295785 Eh
Sum of electronic and thermal Enthalpies -411.294840 Eh
Sum of electronic and thermal Free Energies -411.346206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0866 0.3237 -0.9119 3.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4643 -64.7980 -72.9423 1.1194 1.8448 2.6860

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