GENERAL INFO

Title: 000264768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4
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: -1103.91045919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0111 2.9553 -0.4005 3.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8021 -87.1465 -102.5762 10.6072 -1.6619 -1.1675

JOB |

Energies

Energy Value Units
SCF Done: -1103.91046435 Eh
Zero-point correction 0.204676 Eh
Thermal correction to Energy 0.218815 Eh
Thermal correction to Enthalpy 0.219759 Eh
Thermal correction to Gibbs Free Energy 0.160999 Eh
Sum of electronic and zero-point Energies -1103.705788 Eh
Sum of electronic and thermal Energies -1103.691649 Eh
Sum of electronic and thermal Enthalpies -1103.690705 Eh
Sum of electronic and thermal Free Energies -1103.749466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7399 -3.1485 0.0164 3.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4341 -89.3728 -102.6184 -11.3592 0.0375 -0.0052

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