GENERAL INFO

Title: 000227490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN5
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: -1083.06903913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7741 -4.0073 0.0130 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1117 -106.5508 -96.1592 5.6196 -0.0199 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1083.06904101 Eh
Zero-point correction 0.209801 Eh
Thermal correction to Energy 0.224650 Eh
Thermal correction to Enthalpy 0.225594 Eh
Thermal correction to Gibbs Free Energy 0.166394 Eh
Sum of electronic and zero-point Energies -1082.859240 Eh
Sum of electronic and thermal Energies -1082.844391 Eh
Sum of electronic and thermal Enthalpies -1082.843447 Eh
Sum of electronic and thermal Free Energies -1082.902647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8971 -3.9194 -0.0085 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2196 -104.9256 -96.1591 -5.1254 -0.0274 0.0334

Report data Creative Commons License
This HTML file Creative Commons License