GENERAL INFO

Title: 000226068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN4
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: -949.280167441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2348 -0.5597 -0.4964 6.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4220 -80.1364 -76.3372 -4.9973 0.2892 -0.7630

JOB |

Energies

Energy Value Units
SCF Done: -949.280174213 Eh
Zero-point correction 0.137924 Eh
Thermal correction to Energy 0.148163 Eh
Thermal correction to Enthalpy 0.149107 Eh
Thermal correction to Gibbs Free Energy 0.100637 Eh
Sum of electronic and zero-point Energies -949.142251 Eh
Sum of electronic and thermal Energies -949.132011 Eh
Sum of electronic and thermal Enthalpies -949.131067 Eh
Sum of electronic and thermal Free Energies -949.179537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2645 -0.2097 -0.3758 6.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6984 -78.8278 -76.3598 -5.1882 -0.3423 0.7494

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