GENERAL INFO

Title: 000269259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O
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: -1085.70192514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4706 2.2749 2.5033 6.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7983 -92.3110 -100.9984 0.0976 1.8768 -6.7326

JOB |

Energies

Energy Value Units
SCF Done: -1085.70188300 Eh
Zero-point correction 0.186712 Eh
Thermal correction to Energy 0.200711 Eh
Thermal correction to Enthalpy 0.201655 Eh
Thermal correction to Gibbs Free Energy 0.145808 Eh
Sum of electronic and zero-point Energies -1085.515171 Eh
Sum of electronic and thermal Energies -1085.501172 Eh
Sum of electronic and thermal Enthalpies -1085.500228 Eh
Sum of electronic and thermal Free Energies -1085.556075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4992 -2.1209 -2.5734 6.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8191 -90.7163 -101.9686 0.9461 -2.2678 -5.2654

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