GENERAL INFO

Title: 000035312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 2 N 4 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: -1599.15731981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2960 3.1150 0.7393 7.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4064 -109.9905 -113.7456 7.2309 1.2518 0.7833

JOB |

Energies

Energy Value Units
SCF Done: -1599.15736055 Eh
Zero-point correction 0.171407 Eh
Thermal correction to Energy 0.186503 Eh
Thermal correction to Enthalpy 0.187447 Eh
Thermal correction to Gibbs Free Energy 0.127312 Eh
Sum of electronic and zero-point Energies -1598.985954 Eh
Sum of electronic and thermal Energies -1598.970857 Eh
Sum of electronic and thermal Enthalpies -1598.969913 Eh
Sum of electronic and thermal Free Energies -1599.030048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3172 -3.1590 0.0070 7.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1804 -109.3935 -113.8969 -9.4047 0.0088 -0.0714

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