GENERAL INFO

Title: 000035299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24519
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: -1599.16169178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9250 2.1224 -1.0781 7.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5451 -106.0014 -113.1854 -5.8853 1.6363 -2.2840

JOB |

Energies

Energy Value Units
SCF Done: -1599.16165821 Eh
Zero-point correction 0.171664 Eh
Thermal correction to Energy 0.186727 Eh
Thermal correction to Enthalpy 0.187671 Eh
Thermal correction to Gibbs Free Energy 0.127691 Eh
Sum of electronic and zero-point Energies -1598.989995 Eh
Sum of electronic and thermal Energies -1598.974932 Eh
Sum of electronic and thermal Enthalpies -1598.973987 Eh
Sum of electronic and thermal Free Energies -1599.033967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1694 -1.4932 0.0234 7.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9207 -106.7834 -113.8575 -7.9162 0.1544 -0.1247

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