GENERAL INFO

Title: 000284262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN4O3
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: -1522.05836182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8872 1.4147 -1.0679 3.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5814 -130.1269 -145.5954 17.0853 -3.9791 9.6019

JOB |

Energies

Energy Value Units
SCF Done: -1522.05834310 Eh
Zero-point correction 0.291825 Eh
Thermal correction to Energy 0.312580 Eh
Thermal correction to Enthalpy 0.313524 Eh
Thermal correction to Gibbs Free Energy 0.239513 Eh
Sum of electronic and zero-point Energies -1521.766518 Eh
Sum of electronic and thermal Energies -1521.745763 Eh
Sum of electronic and thermal Enthalpies -1521.744819 Eh
Sum of electronic and thermal Free Energies -1521.818830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9659 -0.9656 1.3240 3.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7755 -125.3675 -149.0542 -14.4218 8.4133 4.2346

Report data Creative Commons License
This HTML file Creative Commons License