GENERAL INFO

Title: 000179098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 6 O 1
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: -1213.52272327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4184 3.3191 0.8303 8.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2136 -107.9063 -109.0671 -27.0372 11.5167 -4.6241

JOB |

Energies

Energy Value Units
SCF Done: -1213.52269688 Eh
Zero-point correction 0.232986 Eh
Thermal correction to Energy 0.249479 Eh
Thermal correction to Enthalpy 0.250423 Eh
Thermal correction to Gibbs Free Energy 0.186398 Eh
Sum of electronic and zero-point Energies -1213.289711 Eh
Sum of electronic and thermal Energies -1213.273218 Eh
Sum of electronic and thermal Enthalpies -1213.272274 Eh
Sum of electronic and thermal Free Energies -1213.336299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8442 1.8136 -1.3847 8.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6491 -96.2381 -110.2759 25.5661 7.3019 5.7292

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