GENERAL INFO

Title: 000180957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 4 O 2
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: -1216.04641124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6321 -5.7431 1.2684 6.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1987 -118.5367 -99.2838 36.1213 -3.8720 2.5513

JOB |

Energies

Energy Value Units
SCF Done: -1216.04638820 Eh
Zero-point correction 0.208097 Eh
Thermal correction to Energy 0.223402 Eh
Thermal correction to Enthalpy 0.224346 Eh
Thermal correction to Gibbs Free Energy 0.162393 Eh
Sum of electronic and zero-point Energies -1215.838291 Eh
Sum of electronic and thermal Energies -1215.822986 Eh
Sum of electronic and thermal Enthalpies -1215.822042 Eh
Sum of electronic and thermal Free Energies -1215.883995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3878 5.0707 0.2706 6.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6935 -103.4150 -99.5901 -21.1509 -7.5828 -1.1422

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