GENERAL INFO

Title: 000269855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5O
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: -1271.19249664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0037 -4.1441 1.1486 4.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1694 -110.8504 -114.5419 4.7079 -7.9385 -3.1944

JOB |

Energies

Energy Value Units
SCF Done: -1271.19254230 Eh
Zero-point correction 0.210488 Eh
Thermal correction to Energy 0.226357 Eh
Thermal correction to Enthalpy 0.227301 Eh
Thermal correction to Gibbs Free Energy 0.164571 Eh
Sum of electronic and zero-point Energies -1270.982054 Eh
Sum of electronic and thermal Energies -1270.966186 Eh
Sum of electronic and thermal Enthalpies -1270.965242 Eh
Sum of electronic and thermal Free Energies -1271.027971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8981 -4.0851 -1.4902 4.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0017 -112.3515 -113.2896 -2.8733 -7.6070 3.3011

Report data Creative Commons License
This HTML file Creative Commons License