GENERAL INFO

Title: 000253670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158191
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: -1233.35901865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0161 -2.9819 0.9573 3.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1548 -99.2527 -104.0335 1.9248 9.1089 -12.0178

JOB |

Energies

Energy Value Units
SCF Done: -1233.35903396 Eh
Zero-point correction 0.215594 Eh
Thermal correction to Energy 0.233433 Eh
Thermal correction to Enthalpy 0.234378 Eh
Thermal correction to Gibbs Free Energy 0.168004 Eh
Sum of electronic and zero-point Energies -1233.143440 Eh
Sum of electronic and thermal Energies -1233.125601 Eh
Sum of electronic and thermal Enthalpies -1233.124656 Eh
Sum of electronic and thermal Free Energies -1233.191030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7041 2.8152 0.0919 3.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9586 -92.7109 -114.6156 -3.2207 -8.3587 -8.7860

Report data Creative Commons License
This HTML file Creative Commons License