GENERAL INFO

Title: 000095975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64669
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: -857.129292544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6749 2.0520 -1.0110 7.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7689 -62.2237 -67.4789 1.6005 -0.9614 -0.2771

JOB |

Energies

Energy Value Units
SCF Done: -857.129273247 Eh
Zero-point correction 0.136741 Eh
Thermal correction to Energy 0.146738 Eh
Thermal correction to Enthalpy 0.147682 Eh
Thermal correction to Gibbs Free Energy 0.100652 Eh
Sum of electronic and zero-point Energies -856.992533 Eh
Sum of electronic and thermal Energies -856.982536 Eh
Sum of electronic and thermal Enthalpies -856.981592 Eh
Sum of electronic and thermal Free Energies -857.028621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0107 0.8057 -0.0030 7.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1354 -61.4093 -67.2793 0.6090 -0.0004 0.0044

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