GENERAL INFO

Title: 000074405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 2 N 4
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: -1411.05060974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2550 -0.0048 -0.0016 6.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4696 -94.3943 -89.9033 0.0022 0.0072 1.4691

JOB |

Energies

Energy Value Units
SCF Done: -1411.05063522 Eh
Zero-point correction 0.171431 Eh
Thermal correction to Energy 0.185046 Eh
Thermal correction to Enthalpy 0.185990 Eh
Thermal correction to Gibbs Free Energy 0.129691 Eh
Sum of electronic and zero-point Energies -1410.879204 Eh
Sum of electronic and thermal Energies -1410.865589 Eh
Sum of electronic and thermal Enthalpies -1410.864645 Eh
Sum of electronic and thermal Free Energies -1410.920944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2545 -0.0004 -0.0002 6.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3841 -94.5632 -89.7343 -0.0031 0.0018 -1.1694

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