GENERAL INFO

Title: 000266496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1159.20516003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7236 3.4563 -0.7140 6.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3631 -91.4109 -111.5911 12.2116 -1.2937 0.1687

JOB |

Energies

Energy Value Units
SCF Done: -1159.20516681 Eh
Zero-point correction 0.221654 Eh
Thermal correction to Energy 0.237743 Eh
Thermal correction to Enthalpy 0.238687 Eh
Thermal correction to Gibbs Free Energy 0.177862 Eh
Sum of electronic and zero-point Energies -1158.983513 Eh
Sum of electronic and thermal Energies -1158.967424 Eh
Sum of electronic and thermal Enthalpies -1158.966479 Eh
Sum of electronic and thermal Free Energies -1159.027305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4807 -3.7511 1.0531 6.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8903 -93.5628 -111.5567 -11.4648 2.7760 -1.4434

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