GENERAL INFO

Title: 000021172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 5 O 1
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: -1653.26909534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6111 -4.2181 0.0019 6.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5538 -113.8350 -119.3120 2.7040 -0.0013 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1653.26909400 Eh
Zero-point correction 0.165643 Eh
Thermal correction to Energy 0.180387 Eh
Thermal correction to Enthalpy 0.181332 Eh
Thermal correction to Gibbs Free Energy 0.121627 Eh
Sum of electronic and zero-point Energies -1653.103451 Eh
Sum of electronic and thermal Energies -1653.088707 Eh
Sum of electronic and thermal Enthalpies -1653.087762 Eh
Sum of electronic and thermal Free Energies -1653.147467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5855 -4.2458 0.0019 6.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9587 -113.4895 -119.3120 5.4314 -0.0020 -0.0074

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