GENERAL INFO

Title: 000264673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2N5O
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: -1653.24651115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1291 -1.6700 -0.5141 5.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8079 -121.1374 -120.4469 7.8089 4.7065 -2.3527

JOB |

Energies

Energy Value Units
SCF Done: -1653.24650402 Eh
Zero-point correction 0.165524 Eh
Thermal correction to Energy 0.181107 Eh
Thermal correction to Enthalpy 0.182051 Eh
Thermal correction to Gibbs Free Energy 0.119290 Eh
Sum of electronic and zero-point Energies -1653.080980 Eh
Sum of electronic and thermal Energies -1653.065397 Eh
Sum of electronic and thermal Enthalpies -1653.064453 Eh
Sum of electronic and thermal Free Energies -1653.127214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0598 1.9395 -0.0220 5.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2939 -122.2831 -118.9412 9.8167 -0.9981 1.6300

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