GENERAL INFO

Title: 000152217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1042.64699901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9449 1.6560 -0.0061 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0410 -85.3202 -90.5627 2.1992 -0.0126 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1042.64697749 Eh
Zero-point correction 0.159669 Eh
Thermal correction to Energy 0.171821 Eh
Thermal correction to Enthalpy 0.172766 Eh
Thermal correction to Gibbs Free Energy 0.121481 Eh
Sum of electronic and zero-point Energies -1042.487309 Eh
Sum of electronic and thermal Energies -1042.475156 Eh
Sum of electronic and thermal Enthalpies -1042.474212 Eh
Sum of electronic and thermal Free Energies -1042.525497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6705 -2.0697 0.0061 3.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2059 -84.6958 -90.5611 1.1167 0.0117 0.0174

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