GENERAL INFO

Title: 000273985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9IN2O
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: -657.904575898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8789 2.5129 0.0007 3.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1766 -99.6237 -113.1906 -7.8779 -0.0027 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -657.904663182 Eh
Zero-point correction 0.179033 Eh
Thermal correction to Energy 0.193246 Eh
Thermal correction to Enthalpy 0.194190 Eh
Thermal correction to Gibbs Free Energy 0.133996 Eh
Sum of electronic and zero-point Energies -657.725630 Eh
Sum of electronic and thermal Energies -657.711418 Eh
Sum of electronic and thermal Enthalpies -657.710473 Eh
Sum of electronic and thermal Free Energies -657.770667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3592 2.0677 0.0000 3.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9792 -93.2443 -113.1886 -7.0656 -0.0006 0.0000

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