GENERAL INFO

Title: 000202715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 4 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: -1102.81303175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6770 1.0676 -0.4645 2.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6341 -92.8776 -96.1779 -4.5847 4.0036 2.3580

JOB |

Energies

Energy Value Units
SCF Done: -1102.81310068 Eh
Zero-point correction 0.195005 Eh
Thermal correction to Energy 0.209636 Eh
Thermal correction to Enthalpy 0.210580 Eh
Thermal correction to Gibbs Free Energy 0.152836 Eh
Sum of electronic and zero-point Energies -1102.618096 Eh
Sum of electronic and thermal Energies -1102.603465 Eh
Sum of electronic and thermal Enthalpies -1102.602521 Eh
Sum of electronic and thermal Free Energies -1102.660265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3500 -1.4990 0.3138 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1573 -94.2778 -95.3722 -0.6289 -4.6185 3.4742

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