GENERAL INFO

Title: 000281813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN4O2
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: -1255.36354343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5584 1.7441 2.2449 5.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8805 -116.9790 -110.2315 -1.2402 -13.6059 -0.4765

JOB |

Energies

Energy Value Units
SCF Done: -1255.36355979 Eh
Zero-point correction 0.237102 Eh
Thermal correction to Energy 0.253304 Eh
Thermal correction to Enthalpy 0.254248 Eh
Thermal correction to Gibbs Free Energy 0.191565 Eh
Sum of electronic and zero-point Energies -1255.126458 Eh
Sum of electronic and thermal Energies -1255.110256 Eh
Sum of electronic and thermal Enthalpies -1255.109311 Eh
Sum of electronic and thermal Free Energies -1255.171995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5325 -1.4047 -2.5182 5.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9645 -116.7037 -109.7103 0.4731 13.7138 -1.3356

Report data Creative Commons License
This HTML file Creative Commons License