GENERAL INFO

Title: 000237852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10IN3O
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: -484.947821730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1877 3.8109 1.4212 4.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0334 -74.9713 -77.6682 7.4027 -1.4551 3.7343

JOB |

Energies

Energy Value Units
SCF Done: -484.947792568 Eh
Zero-point correction 0.163545 Eh
Thermal correction to Energy 0.175457 Eh
Thermal correction to Enthalpy 0.176401 Eh
Thermal correction to Gibbs Free Energy 0.122700 Eh
Sum of electronic and zero-point Energies -484.784248 Eh
Sum of electronic and thermal Energies -484.772335 Eh
Sum of electronic and thermal Enthalpies -484.771391 Eh
Sum of electronic and thermal Free Energies -484.825092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5526 4.1066 -0.8851 4.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3537 -71.5186 -78.5559 5.0355 -3.8034 -2.7941

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