GENERAL INFO

Title: 000258803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClN3O
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: -894.234926297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4086 -1.8550 -2.4530 3.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5569 -74.8375 -62.3049 4.9415 9.4519 2.2456

JOB |

Energies

Energy Value Units
SCF Done: -894.234938140 Eh
Zero-point correction 0.135496 Eh
Thermal correction to Energy 0.146733 Eh
Thermal correction to Enthalpy 0.147677 Eh
Thermal correction to Gibbs Free Energy 0.095644 Eh
Sum of electronic and zero-point Energies -894.099443 Eh
Sum of electronic and thermal Energies -894.088205 Eh
Sum of electronic and thermal Enthalpies -894.087261 Eh
Sum of electronic and thermal Free Energies -894.139295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1985 1.3613 -2.9279 3.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8959 -75.3572 -63.3279 2.5032 -12.2528 2.9070

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