GENERAL INFO

Title: 000225058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2N5O2
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: -1845.03131099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9440 -1.9189 -0.1048 4.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0478 -146.2669 -143.0201 4.9227 0.3327 -0.3489

JOB |

Energies

Energy Value Units
SCF Done: -1845.03131502 Eh
Zero-point correction 0.233464 Eh
Thermal correction to Energy 0.253565 Eh
Thermal correction to Enthalpy 0.254509 Eh
Thermal correction to Gibbs Free Energy 0.183231 Eh
Sum of electronic and zero-point Energies -1844.797851 Eh
Sum of electronic and thermal Energies -1844.777750 Eh
Sum of electronic and thermal Enthalpies -1844.776806 Eh
Sum of electronic and thermal Free Energies -1844.848084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9356 -1.9390 0.0009 4.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7204 -146.1638 -142.9877 -4.3815 -0.0072 0.0053

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