GENERAL INFO

Title: 000200736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 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: -1162.11172195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 2.9223 -0.2293 2.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3143 -101.8748 -92.7471 8.4975 0.4196 1.1980

JOB |

Energies

Energy Value Units
SCF Done: -1162.11169286 Eh
Zero-point correction 0.212876 Eh
Thermal correction to Energy 0.229255 Eh
Thermal correction to Enthalpy 0.230199 Eh
Thermal correction to Gibbs Free Energy 0.167936 Eh
Sum of electronic and zero-point Energies -1161.898817 Eh
Sum of electronic and thermal Energies -1161.882438 Eh
Sum of electronic and thermal Enthalpies -1161.881494 Eh
Sum of electronic and thermal Free Energies -1161.943757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 2.7366 1.0366 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9817 -99.9006 -93.9967 -7.4558 -1.4444 -3.1377

Report data Creative Commons License
This HTML file Creative Commons License