GENERAL INFO

Title: 000243473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2N4O
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: -1561.09762811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5270 -1.1324 -0.5096 6.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3565 -113.7075 -106.1470 1.4403 8.2745 -3.9199

JOB |

Energies

Energy Value Units
SCF Done: -1561.09765857 Eh
Zero-point correction 0.167708 Eh
Thermal correction to Energy 0.181154 Eh
Thermal correction to Enthalpy 0.182098 Eh
Thermal correction to Gibbs Free Energy 0.125240 Eh
Sum of electronic and zero-point Energies -1560.929950 Eh
Sum of electronic and thermal Energies -1560.916504 Eh
Sum of electronic and thermal Enthalpies -1560.915560 Eh
Sum of electronic and thermal Free Energies -1560.972418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4803 1.2410 0.7819 6.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7394 -115.5469 -103.2099 -3.9443 -6.3793 -0.4093

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