GENERAL INFO

Title: 000250218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5ClN4
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: -1024.12929284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5095 5.2798 -0.0003 5.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5018 -84.6461 -88.9271 -8.3774 0.0010 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1024.12929587 Eh
Zero-point correction 0.126196 Eh
Thermal correction to Energy 0.136159 Eh
Thermal correction to Enthalpy 0.137103 Eh
Thermal correction to Gibbs Free Energy 0.090023 Eh
Sum of electronic and zero-point Energies -1024.003100 Eh
Sum of electronic and thermal Energies -1023.993137 Eh
Sum of electronic and thermal Enthalpies -1023.992193 Eh
Sum of electronic and thermal Free Energies -1024.039273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3961 5.3110 -0.0003 5.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3522 -85.0990 -88.9270 -10.8587 0.0011 0.0004

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