GENERAL INFO

Title: 000250272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClN5
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: -967.656754288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5655 -3.0814 -0.1666 4.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4959 -70.2243 -74.8631 -1.9257 -0.3282 1.7644

JOB |

Energies

Energy Value Units
SCF Done: -967.656745172 Eh
Zero-point correction 0.169704 Eh
Thermal correction to Energy 0.182302 Eh
Thermal correction to Enthalpy 0.183247 Eh
Thermal correction to Gibbs Free Energy 0.130449 Eh
Sum of electronic and zero-point Energies -967.487041 Eh
Sum of electronic and thermal Energies -967.474443 Eh
Sum of electronic and thermal Enthalpies -967.473498 Eh
Sum of electronic and thermal Free Energies -967.526296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7958 3.4847 -0.8591 4.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5438 -72.5493 -75.6519 6.1537 0.1431 0.0694

Report data Creative Commons License
This HTML file Creative Commons License