GENERAL INFO

Title: 000252973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2N4O
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: -1637.14541686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9204 -2.5776 -0.0002 8.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4735 -119.1160 -121.2259 20.4003 0.0013 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1637.14542816 Eh
Zero-point correction 0.174703 Eh
Thermal correction to Energy 0.190766 Eh
Thermal correction to Enthalpy 0.191710 Eh
Thermal correction to Gibbs Free Energy 0.128925 Eh
Sum of electronic and zero-point Energies -1636.970725 Eh
Sum of electronic and thermal Energies -1636.954662 Eh
Sum of electronic and thermal Enthalpies -1636.953718 Eh
Sum of electronic and thermal Free Energies -1637.016504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7736 -2.9917 0.0002 8.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1813 -122.5261 -121.2261 -20.2812 0.0011 0.0009

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