GENERAL INFO

Title: 000285134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClN5
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: -1003.32071700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2477 -6.6856 1.6193 7.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2147 -75.6285 -82.7376 -7.1792 5.9684 -0.0619

JOB |

Energies

Energy Value Units
SCF Done: -1003.32073975 Eh
Zero-point correction 0.130559 Eh
Thermal correction to Energy 0.141415 Eh
Thermal correction to Enthalpy 0.142360 Eh
Thermal correction to Gibbs Free Energy 0.092933 Eh
Sum of electronic and zero-point Energies -1003.190181 Eh
Sum of electronic and thermal Energies -1003.179324 Eh
Sum of electronic and thermal Enthalpies -1003.178380 Eh
Sum of electronic and thermal Free Energies -1003.227807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2340 7.0399 1.8209 7.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5450 -77.2566 -82.5611 -11.9652 -6.6971 -0.5793

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