GENERAL INFO

Title: 000232283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN6O
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: -1247.92660572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7536 1.6465 0.5864 7.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4845 -89.7282 -111.2338 -22.6473 1.3139 -1.6013

JOB |

Energies

Energy Value Units
SCF Done: -1247.92657897 Eh
Zero-point correction 0.169477 Eh
Thermal correction to Energy 0.184040 Eh
Thermal correction to Enthalpy 0.184984 Eh
Thermal correction to Gibbs Free Energy 0.126741 Eh
Sum of electronic and zero-point Energies -1247.757102 Eh
Sum of electronic and thermal Energies -1247.742539 Eh
Sum of electronic and thermal Enthalpies -1247.741595 Eh
Sum of electronic and thermal Free Energies -1247.799838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7987 1.3549 0.7175 7.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9258 -88.4017 -111.3928 -21.7344 -0.6618 -0.7955

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