GENERAL INFO

Title: 000269913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN3O
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: -1048.87233051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1461 3.7690 0.5491 3.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0015 -83.7107 -96.0142 -4.3611 8.2208 4.9004

JOB |

Energies

Energy Value Units
SCF Done: -1048.87229435 Eh
Zero-point correction 0.203785 Eh
Thermal correction to Energy 0.218023 Eh
Thermal correction to Enthalpy 0.218967 Eh
Thermal correction to Gibbs Free Energy 0.159587 Eh
Sum of electronic and zero-point Energies -1048.668510 Eh
Sum of electronic and thermal Energies -1048.654271 Eh
Sum of electronic and thermal Enthalpies -1048.653327 Eh
Sum of electronic and thermal Free Energies -1048.712708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4151 3.5866 -0.9776 3.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2141 -82.6387 -97.0844 -2.3576 10.5233 0.5444

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