GENERAL INFO

Title: 000035689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 3
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: -1009.36280983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6292 2.3797 0.2315 3.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7903 -83.4950 -89.8741 8.2875 0.5013 -0.0755

JOB |

Energies

Energy Value Units
SCF Done: -1009.36281908 Eh
Zero-point correction 0.159369 Eh
Thermal correction to Energy 0.170479 Eh
Thermal correction to Enthalpy 0.171423 Eh
Thermal correction to Gibbs Free Energy 0.120995 Eh
Sum of electronic and zero-point Energies -1009.203450 Eh
Sum of electronic and thermal Energies -1009.192340 Eh
Sum of electronic and thermal Enthalpies -1009.191396 Eh
Sum of electronic and thermal Free Energies -1009.241824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9080 2.0417 0.0851 3.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8737 -80.7838 -89.8271 -7.0867 -0.1835 0.2339

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