GENERAL INFO

Title: 000100802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 3 O 4
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: -1274.27520982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8666 -4.0650 3.7432 5.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1985 -108.1486 -108.0325 10.5749 11.0795 -6.8224

JOB |

Energies

Energy Value Units
SCF Done: -1274.27521278 Eh
Zero-point correction 0.216612 Eh
Thermal correction to Energy 0.233054 Eh
Thermal correction to Enthalpy 0.233999 Eh
Thermal correction to Gibbs Free Energy 0.172280 Eh
Sum of electronic and zero-point Energies -1274.058600 Eh
Sum of electronic and thermal Energies -1274.042158 Eh
Sum of electronic and thermal Enthalpies -1274.041214 Eh
Sum of electronic and thermal Free Energies -1274.102933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0193 3.5359 4.3343 5.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7740 -116.4990 -106.1956 5.6836 -8.1232 7.2771

Report data Creative Commons License
This HTML file Creative Commons License