GENERAL INFO

Title: 000035144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -857.125216448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 0.8714 -2.1131 2.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6286 -65.2677 -67.0827 1.6386 -4.0496 0.7074

JOB |

Energies

Energy Value Units
SCF Done: -857.125217922 Eh
Zero-point correction 0.135879 Eh
Thermal correction to Energy 0.145699 Eh
Thermal correction to Enthalpy 0.146644 Eh
Thermal correction to Gibbs Free Energy 0.100039 Eh
Sum of electronic and zero-point Energies -856.989339 Eh
Sum of electronic and thermal Energies -856.979518 Eh
Sum of electronic and thermal Enthalpies -856.978574 Eh
Sum of electronic and thermal Free Energies -857.025179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 0.0708 -2.2831 2.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2269 -65.0338 -66.0562 -0.1155 3.5198 0.0301

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