GENERAL INFO

Title: 000249898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClN5O
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: -1001.21714962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7105 4.3851 -0.0003 4.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8273 -72.2638 -76.7521 1.3957 -0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1001.21715808 Eh
Zero-point correction 0.103413 Eh
Thermal correction to Energy 0.113067 Eh
Thermal correction to Enthalpy 0.114012 Eh
Thermal correction to Gibbs Free Energy 0.068145 Eh
Sum of electronic and zero-point Energies -1001.113745 Eh
Sum of electronic and thermal Energies -1001.104091 Eh
Sum of electronic and thermal Enthalpies -1001.103147 Eh
Sum of electronic and thermal Free Energies -1001.149013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6598 4.3930 0.0003 4.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3215 -72.1897 -76.7520 0.2423 -0.0004 0.0003

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