GENERAL INFO

Title: 000210701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126940
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: -1121.54667382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7736 -1.3943 -3.9428 5.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8260 -83.9472 -97.3132 14.6910 18.5044 -2.1029

JOB |

Energies

Energy Value Units
SCF Done: -1121.54667138 Eh
Zero-point correction 0.161934 Eh
Thermal correction to Energy 0.175466 Eh
Thermal correction to Enthalpy 0.176410 Eh
Thermal correction to Gibbs Free Energy 0.119477 Eh
Sum of electronic and zero-point Energies -1121.384737 Eh
Sum of electronic and thermal Energies -1121.371205 Eh
Sum of electronic and thermal Enthalpies -1121.370261 Eh
Sum of electronic and thermal Free Energies -1121.427195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7886 2.1090 -3.5996 5.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4848 -85.2906 -96.7037 18.6992 -16.6027 4.7081

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