GENERAL INFO

Title: 000227528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN5
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: -1235.29282750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5372 -2.8845 3.3734 4.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8410 -117.8037 -119.7729 -1.1801 -2.2172 -2.0917

JOB |

Energies

Energy Value Units
SCF Done: -1235.29280571 Eh
Zero-point correction 0.235353 Eh
Thermal correction to Energy 0.251286 Eh
Thermal correction to Enthalpy 0.252230 Eh
Thermal correction to Gibbs Free Energy 0.188520 Eh
Sum of electronic and zero-point Energies -1235.057453 Eh
Sum of electronic and thermal Energies -1235.041520 Eh
Sum of electronic and thermal Enthalpies -1235.040576 Eh
Sum of electronic and thermal Free Energies -1235.104285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5995 -4.3864 0.5156 4.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5618 -114.1742 -121.0410 0.9485 -2.2407 -0.3219

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