GENERAL INFO

Title: 000023191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 5 O 2
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: -1540.19805243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4127 -0.0097 0.0031 6.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0332 -146.1326 -155.6837 -0.0036 0.0234 1.3755

JOB |

Energies

Energy Value Units
SCF Done: -1540.19805137 Eh
Zero-point correction 0.308966 Eh
Thermal correction to Energy 0.331497 Eh
Thermal correction to Enthalpy 0.332441 Eh
Thermal correction to Gibbs Free Energy 0.254872 Eh
Sum of electronic and zero-point Energies -1539.889086 Eh
Sum of electronic and thermal Energies -1539.866554 Eh
Sum of electronic and thermal Enthalpies -1539.865610 Eh
Sum of electronic and thermal Free Energies -1539.943179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4127 -0.0005 0.0029 6.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5880 -146.1513 -155.6651 -0.0126 0.0225 1.4388

Report data Creative Commons License
This HTML file Creative Commons License