GENERAL INFO

Title: 000157880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 6
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: -1058.69469774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2570 3.1435 -1.9621 4.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1829 -84.4552 -89.7198 -3.5114 -10.0753 -1.2352

JOB |

Energies

Energy Value Units
SCF Done: -1058.69468373 Eh
Zero-point correction 0.149776 Eh
Thermal correction to Energy 0.161590 Eh
Thermal correction to Enthalpy 0.162534 Eh
Thermal correction to Gibbs Free Energy 0.110760 Eh
Sum of electronic and zero-point Energies -1058.544908 Eh
Sum of electronic and thermal Energies -1058.533094 Eh
Sum of electronic and thermal Enthalpies -1058.532150 Eh
Sum of electronic and thermal Free Energies -1058.583923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2698 3.2496 -1.7646 4.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8541 -84.5834 -88.3648 -4.6551 -10.1136 -0.7402

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