GENERAL INFO

Title: 000248298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN4O
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: -1025.61112783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0465 1.0085 0.6359 5.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5232 -81.6578 -83.9255 8.3528 5.7240 0.9129

JOB |

Energies

Energy Value Units
SCF Done: -1025.61112483 Eh
Zero-point correction 0.162085 Eh
Thermal correction to Energy 0.174466 Eh
Thermal correction to Enthalpy 0.175410 Eh
Thermal correction to Gibbs Free Energy 0.122165 Eh
Sum of electronic and zero-point Energies -1025.449040 Eh
Sum of electronic and thermal Energies -1025.436659 Eh
Sum of electronic and thermal Enthalpies -1025.435714 Eh
Sum of electronic and thermal Free Energies -1025.488960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0094 -1.3358 -0.1005 5.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8863 -81.4507 -84.1332 -8.9205 0.2748 -0.0818

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