GENERAL INFO

Title: 000097399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 5
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: -1080.71631350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7106 0.0010 -1.5547 2.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0069 -82.0946 -93.4176 -0.0015 2.1924 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1080.71631408 Eh
Zero-point correction 0.166559 Eh
Thermal correction to Energy 0.178527 Eh
Thermal correction to Enthalpy 0.179471 Eh
Thermal correction to Gibbs Free Energy 0.128119 Eh
Sum of electronic and zero-point Energies -1080.549755 Eh
Sum of electronic and thermal Energies -1080.537787 Eh
Sum of electronic and thermal Enthalpies -1080.536843 Eh
Sum of electronic and thermal Free Energies -1080.588195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7795 -1.4753 0.0011 2.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1933 -92.5535 -82.0943 2.8950 -0.0022 0.0087

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