GENERAL INFO

Title: 000136757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 1 N 4
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: -990.927242613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3300 4.1098 0.3050 4.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2607 -89.4611 -86.7787 4.6961 1.8044 -0.2809

JOB |

Energies

Energy Value Units
SCF Done: -990.927231193 Eh
Zero-point correction 0.208022 Eh
Thermal correction to Energy 0.222772 Eh
Thermal correction to Enthalpy 0.223716 Eh
Thermal correction to Gibbs Free Energy 0.165652 Eh
Sum of electronic and zero-point Energies -990.719209 Eh
Sum of electronic and thermal Energies -990.704459 Eh
Sum of electronic and thermal Enthalpies -990.703515 Eh
Sum of electronic and thermal Free Energies -990.761579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5858 -3.9661 0.0023 4.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7311 -86.7971 -86.8274 5.5618 0.0065 -0.0148

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