GENERAL INFO

Title: 000175785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1675.24600008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 4.0555 2.7132 5.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1671 -130.5326 -125.0760 -18.9475 -5.0776 -9.4197

JOB |

Energies

Energy Value Units
SCF Done: -1675.24598201 Eh
Zero-point correction 0.180824 Eh
Thermal correction to Energy 0.198688 Eh
Thermal correction to Enthalpy 0.199632 Eh
Thermal correction to Gibbs Free Energy 0.131744 Eh
Sum of electronic and zero-point Energies -1675.065158 Eh
Sum of electronic and thermal Energies -1675.047294 Eh
Sum of electronic and thermal Enthalpies -1675.046350 Eh
Sum of electronic and thermal Free Energies -1675.114238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4244 3.7662 -3.0378 5.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9639 -130.9319 -126.2943 18.7280 -7.3555 10.2303

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