GENERAL INFO

Title: 000272233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN4O
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: -1217.11218111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7229 -8.8846 0.0941 9.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7306 -102.0673 -115.4655 -35.6955 0.4361 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -1217.11217914 Eh
Zero-point correction 0.216376 Eh
Thermal correction to Energy 0.232043 Eh
Thermal correction to Enthalpy 0.232987 Eh
Thermal correction to Gibbs Free Energy 0.172608 Eh
Sum of electronic and zero-point Energies -1216.895804 Eh
Sum of electronic and thermal Energies -1216.880136 Eh
Sum of electronic and thermal Enthalpies -1216.879192 Eh
Sum of electronic and thermal Free Energies -1216.939571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8415 -8.8344 -0.0009 9.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8139 -103.7238 -115.4639 -39.2646 -0.0253 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License