GENERAL INFO

Title: 000276062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClN5O
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: -1003.62836192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4653 0.3377 0.3164 4.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1801 -76.8150 -80.0343 -5.1580 6.0854 1.3467

JOB |

Energies

Energy Value Units
SCF Done: -1003.62836803 Eh
Zero-point correction 0.148792 Eh
Thermal correction to Energy 0.160245 Eh
Thermal correction to Enthalpy 0.161189 Eh
Thermal correction to Gibbs Free Energy 0.108914 Eh
Sum of electronic and zero-point Energies -1003.479576 Eh
Sum of electronic and thermal Energies -1003.468123 Eh
Sum of electronic and thermal Enthalpies -1003.467179 Eh
Sum of electronic and thermal Free Energies -1003.519454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4454 0.1156 0.6173 4.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6121 -79.3141 -77.1117 -8.2707 0.3106 -1.2418

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