GENERAL INFO

Title: 000265485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2N7O
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: -1995.77260665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6833 -4.9921 -0.9598 5.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7848 -159.4156 -159.5189 -38.8353 -18.7370 7.4827

JOB |

Energies

Energy Value Units
SCF Done: -1995.77254233 Eh
Zero-point correction 0.300659 Eh
Thermal correction to Energy 0.324571 Eh
Thermal correction to Enthalpy 0.325515 Eh
Thermal correction to Gibbs Free Energy 0.242602 Eh
Sum of electronic and zero-point Energies -1995.471883 Eh
Sum of electronic and thermal Energies -1995.447971 Eh
Sum of electronic and thermal Enthalpies -1995.447027 Eh
Sum of electronic and thermal Free Energies -1995.529941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2474 -5.1943 -0.3720 5.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4853 -149.9313 -164.1682 41.4010 -9.5835 -4.6093

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