GENERAL INFO

Title: 000115299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -1214.74920335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5951 -1.5797 0.8372 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6863 -112.1501 -100.6191 26.0342 1.8098 -0.6260

JOB |

Energies

Energy Value Units
SCF Done: -1214.74918770 Eh
Zero-point correction 0.251823 Eh
Thermal correction to Energy 0.270038 Eh
Thermal correction to Enthalpy 0.270982 Eh
Thermal correction to Gibbs Free Energy 0.204483 Eh
Sum of electronic and zero-point Energies -1214.497365 Eh
Sum of electronic and thermal Energies -1214.479150 Eh
Sum of electronic and thermal Enthalpies -1214.478206 Eh
Sum of electronic and thermal Free Energies -1214.544705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0358 0.9404 0.8437 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4503 -94.7363 -100.4152 18.8196 -2.2981 -0.6117

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