GENERAL INFO

Title: 000234627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6ClN5O
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: -1002.40888992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6730 1.5947 -3.7632 4.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8556 -69.4612 -80.0712 16.5344 12.9780 2.2904

JOB |

Energies

Energy Value Units
SCF Done: -1002.40893084 Eh
Zero-point correction 0.124376 Eh
Thermal correction to Energy 0.135677 Eh
Thermal correction to Enthalpy 0.136622 Eh
Thermal correction to Gibbs Free Energy 0.085713 Eh
Sum of electronic and zero-point Energies -1002.284554 Eh
Sum of electronic and thermal Energies -1002.273254 Eh
Sum of electronic and thermal Enthalpies -1002.272309 Eh
Sum of electronic and thermal Free Energies -1002.323217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9888 1.6999 -3.5576 4.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2394 -65.1819 -79.9787 14.0186 14.5808 3.6961

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