GENERAL INFO

Title: 000276386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClN3O
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: -1007.20355223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6428 2.1252 0.2542 2.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1319 -95.9570 -81.8157 4.7716 1.2440 -0.9698

JOB |

Energies

Energy Value Units
SCF Done: -1007.20359128 Eh
Zero-point correction 0.128640 Eh
Thermal correction to Energy 0.140155 Eh
Thermal correction to Enthalpy 0.141099 Eh
Thermal correction to Gibbs Free Energy 0.090055 Eh
Sum of electronic and zero-point Energies -1007.074951 Eh
Sum of electronic and thermal Energies -1007.063436 Eh
Sum of electronic and thermal Enthalpies -1007.062492 Eh
Sum of electronic and thermal Free Energies -1007.113537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8684 2.0592 0.0064 2.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4563 -82.3989 -81.8451 11.3347 -0.0029 0.0272

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