GENERAL INFO

Title: 000220916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN3O
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: -1123.68080953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9817 -0.2792 0.0085 2.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9285 -93.2188 -98.8971 10.6591 1.3038 -4.4036

JOB |

Energies

Energy Value Units
SCF Done: -1123.68080932 Eh
Zero-point correction 0.189650 Eh
Thermal correction to Energy 0.204614 Eh
Thermal correction to Enthalpy 0.205559 Eh
Thermal correction to Gibbs Free Energy 0.146633 Eh
Sum of electronic and zero-point Energies -1123.491160 Eh
Sum of electronic and thermal Energies -1123.476195 Eh
Sum of electronic and thermal Enthalpies -1123.475251 Eh
Sum of electronic and thermal Free Energies -1123.534176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9809 0.2878 -0.0045 2.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1288 -93.1797 -98.9901 -10.8030 -1.4228 -4.3522

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