GENERAL INFO

Title: 000217409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12ClN5
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: -1006.98700649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4547 -3.8476 0.8494 5.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6593 -78.6685 -85.4117 -11.7539 2.5172 -1.3127

JOB |

Energies

Energy Value Units
SCF Done: -1006.98700829 Eh
Zero-point correction 0.198134 Eh
Thermal correction to Energy 0.211917 Eh
Thermal correction to Enthalpy 0.212862 Eh
Thermal correction to Gibbs Free Energy 0.156507 Eh
Sum of electronic and zero-point Energies -1006.788874 Eh
Sum of electronic and thermal Energies -1006.775091 Eh
Sum of electronic and thermal Enthalpies -1006.774147 Eh
Sum of electronic and thermal Free Energies -1006.830501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2882 2.9393 -0.6529 5.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4716 -72.3560 -85.3575 9.0175 -1.5967 -2.0189

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