GENERAL INFO

Title: 000236398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClN5O
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: -1078.53565284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6390 -1.8020 2.0589 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1077 -83.6651 -84.1147 5.7204 -0.6094 4.9206

JOB |

Energies

Energy Value Units
SCF Done: -1078.53562725 Eh
Zero-point correction 0.137169 Eh
Thermal correction to Energy 0.148642 Eh
Thermal correction to Enthalpy 0.149586 Eh
Thermal correction to Gibbs Free Energy 0.098312 Eh
Sum of electronic and zero-point Energies -1078.398459 Eh
Sum of electronic and thermal Energies -1078.386985 Eh
Sum of electronic and thermal Enthalpies -1078.386041 Eh
Sum of electronic and thermal Free Energies -1078.437316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8269 1.7067 1.9808 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6701 -82.1767 -85.7010 3.4407 5.0853 -5.1197

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