GENERAL INFO

Title: 000297109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClN3O2
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: -1121.52821300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8184 7.1995 0.0056 9.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3632 -91.1997 -93.2365 10.3167 0.0403 -0.0262

JOB |

Energies

Energy Value Units
SCF Done: -1121.52829372 Eh
Zero-point correction 0.162561 Eh
Thermal correction to Energy 0.174256 Eh
Thermal correction to Enthalpy 0.175200 Eh
Thermal correction to Gibbs Free Energy 0.123450 Eh
Sum of electronic and zero-point Energies -1121.365733 Eh
Sum of electronic and thermal Energies -1121.354037 Eh
Sum of electronic and thermal Enthalpies -1121.353093 Eh
Sum of electronic and thermal Free Energies -1121.404844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1185 7.8024 -0.0045 9.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9172 -87.5942 -93.2367 -6.2126 0.0305 0.0119

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