GENERAL INFO

Title: 000235677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6INO2
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: -334.172411235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4928 -0.2571 2.9265 2.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1942 -50.3570 -58.7549 11.2117 -1.3842 1.3162

JOB |

Energies

Energy Value Units
SCF Done: -334.172386961 Eh
Zero-point correction 0.095707 Eh
Thermal correction to Energy 0.103895 Eh
Thermal correction to Enthalpy 0.104839 Eh
Thermal correction to Gibbs Free Energy 0.058439 Eh
Sum of electronic and zero-point Energies -334.076680 Eh
Sum of electronic and thermal Energies -334.068492 Eh
Sum of electronic and thermal Enthalpies -334.067548 Eh
Sum of electronic and thermal Free Energies -334.113948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9544 0.8563 -2.6882 2.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0646 -46.0408 -58.7388 -6.5852 -8.7446 2.1036

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