GENERAL INFO

Title: 000223704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN4O
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: -1139.81941662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7188 0.6729 0.2323 1.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3288 -93.8927 -102.9651 -13.7330 2.8050 2.4231

JOB |

Energies

Energy Value Units
SCF Done: -1139.81941982 Eh
Zero-point correction 0.182326 Eh
Thermal correction to Energy 0.196329 Eh
Thermal correction to Enthalpy 0.197274 Eh
Thermal correction to Gibbs Free Energy 0.140728 Eh
Sum of electronic and zero-point Energies -1139.637094 Eh
Sum of electronic and thermal Energies -1139.623090 Eh
Sum of electronic and thermal Enthalpies -1139.622146 Eh
Sum of electronic and thermal Free Energies -1139.678692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7268 0.6489 -0.2408 1.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6348 -94.2087 -102.9916 14.0879 2.6608 -2.5358

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