GENERAL INFO

Title: 000245280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN5O2
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: -1308.23790397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5883 5.4505 -1.9969 12.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4472 -108.6072 -116.6458 -21.3689 -5.0938 0.4951

JOB |

Energies

Energy Value Units
SCF Done: -1308.23786253 Eh
Zero-point correction 0.205302 Eh
Thermal correction to Energy 0.223073 Eh
Thermal correction to Enthalpy 0.224017 Eh
Thermal correction to Gibbs Free Energy 0.158178 Eh
Sum of electronic and zero-point Energies -1308.032560 Eh
Sum of electronic and thermal Energies -1308.014789 Eh
Sum of electronic and thermal Enthalpies -1308.013845 Eh
Sum of electronic and thermal Free Energies -1308.079684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9508 3.7085 -3.3780 12.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6265 -105.0946 -116.5879 -18.5861 1.1376 0.9335

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