GENERAL INFO

Title: 000015140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 4
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: -987.309503869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0515 -7.3047 0.0449 7.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2210 -78.3029 -76.5713 21.7294 -0.1390 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -987.309490094 Eh
Zero-point correction 0.140650 Eh
Thermal correction to Energy 0.151733 Eh
Thermal correction to Enthalpy 0.152677 Eh
Thermal correction to Gibbs Free Energy 0.102813 Eh
Sum of electronic and zero-point Energies -987.168840 Eh
Sum of electronic and thermal Energies -987.157757 Eh
Sum of electronic and thermal Enthalpies -987.156813 Eh
Sum of electronic and thermal Free Energies -987.206678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3064 7.2635 -0.0165 7.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4672 -80.7623 -76.5713 25.6540 -0.0584 0.0207

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