GENERAL INFO

Title: 000246046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3O3
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: -1234.85165693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7179 0.6089 1.4255 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9449 -114.6600 -98.7647 -1.0730 -5.0918 2.5055

JOB |

Energies

Energy Value Units
SCF Done: -1234.85169848 Eh
Zero-point correction 0.174653 Eh
Thermal correction to Energy 0.189506 Eh
Thermal correction to Enthalpy 0.190450 Eh
Thermal correction to Gibbs Free Energy 0.130502 Eh
Sum of electronic and zero-point Energies -1234.677046 Eh
Sum of electronic and thermal Energies -1234.662192 Eh
Sum of electronic and thermal Enthalpies -1234.661248 Eh
Sum of electronic and thermal Free Energies -1234.721197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7931 -0.8374 -1.1345 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1957 -108.3364 -104.7549 1.2675 3.6384 8.4422

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