GENERAL INFO

Title: 000100552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81451
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: -1274.29223786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1303 -3.8660 1.8917 4.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6275 -112.7690 -107.9450 -15.8501 1.5489 6.2648

JOB |

Energies

Energy Value Units
SCF Done: -1274.29231463 Eh
Zero-point correction 0.218095 Eh
Thermal correction to Energy 0.233810 Eh
Thermal correction to Enthalpy 0.234754 Eh
Thermal correction to Gibbs Free Energy 0.174813 Eh
Sum of electronic and zero-point Energies -1274.074220 Eh
Sum of electronic and thermal Energies -1274.058504 Eh
Sum of electronic and thermal Enthalpies -1274.057560 Eh
Sum of electronic and thermal Free Energies -1274.117501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3395 3.9231 -1.4832 4.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9363 -118.7715 -105.6148 14.6896 -0.9399 3.3421

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