GENERAL INFO

Title: 000282322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClN4O
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: -909.077784870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 -0.4070 -0.2697 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2946 -66.5971 -70.2592 -0.4335 -1.8322 -3.5393

JOB |

Energies

Energy Value Units
SCF Done: -909.077799188 Eh
Zero-point correction 0.103520 Eh
Thermal correction to Energy 0.112378 Eh
Thermal correction to Enthalpy 0.113323 Eh
Thermal correction to Gibbs Free Energy 0.067871 Eh
Sum of electronic and zero-point Energies -908.974279 Eh
Sum of electronic and thermal Energies -908.965421 Eh
Sum of electronic and thermal Enthalpies -908.964477 Eh
Sum of electronic and thermal Free Energies -909.009928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7342 0.4576 0.0033 2.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6666 -70.0348 -64.5244 -5.0588 -0.0030 0.0237

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