GENERAL INFO

Title: 000234333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN5O2
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: -1233.36610865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6025 3.2224 0.2747 3.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8514 -101.1118 -107.1788 -23.9031 0.1555 0.7557

JOB |

Energies

Energy Value Units
SCF Done: -1233.36612456 Eh
Zero-point correction 0.216187 Eh
Thermal correction to Energy 0.233676 Eh
Thermal correction to Enthalpy 0.234620 Eh
Thermal correction to Gibbs Free Energy 0.168902 Eh
Sum of electronic and zero-point Energies -1233.149938 Eh
Sum of electronic and thermal Energies -1233.132448 Eh
Sum of electronic and thermal Enthalpies -1233.131504 Eh
Sum of electronic and thermal Free Energies -1233.197223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2728 -3.2522 0.4155 3.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6405 -95.1308 -107.2057 -23.7776 0.7875 -1.0893

Report data Creative Commons License
This HTML file Creative Commons License