GENERAL INFO

Title: 000227473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN5
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: -1004.56353226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7135 8.4843 -0.0040 10.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1310 -83.9175 -83.4910 2.1886 -0.0113 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1004.56352014 Eh
Zero-point correction 0.153611 Eh
Thermal correction to Energy 0.165748 Eh
Thermal correction to Enthalpy 0.166692 Eh
Thermal correction to Gibbs Free Energy 0.114580 Eh
Sum of electronic and zero-point Energies -1004.409909 Eh
Sum of electronic and thermal Energies -1004.397772 Eh
Sum of electronic and thermal Enthalpies -1004.396828 Eh
Sum of electronic and thermal Free Energies -1004.448940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3206 6.9150 0.0040 10.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8047 -85.6299 -83.4907 -1.7148 -0.0103 -0.0033

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