GENERAL INFO

Title: 000252959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClN5
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: -926.019499472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5327 4.2051 -0.0003 4.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8212 -53.3475 -71.7443 -5.7619 -0.0017 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -926.019439070 Eh
Zero-point correction 0.098045 Eh
Thermal correction to Energy 0.106573 Eh
Thermal correction to Enthalpy 0.107517 Eh
Thermal correction to Gibbs Free Energy 0.064152 Eh
Sum of electronic and zero-point Energies -925.921394 Eh
Sum of electronic and thermal Energies -925.912866 Eh
Sum of electronic and thermal Enthalpies -925.911922 Eh
Sum of electronic and thermal Free Energies -925.955287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8770 4.5359 0.0004 4.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3302 -52.4960 -71.7439 -1.1602 -0.0018 -0.0024

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