GENERAL INFO

Title: 000001810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/633
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: -1274.29833413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2363 -3.3813 1.3744 4.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4438 -115.8653 -107.0806 -24.5371 9.6954 -0.7341

JOB |

Energies

Energy Value Units
SCF Done: -1274.29826713 Eh
Zero-point correction 0.217829 Eh
Thermal correction to Energy 0.233783 Eh
Thermal correction to Enthalpy 0.234727 Eh
Thermal correction to Gibbs Free Energy 0.173412 Eh
Sum of electronic and zero-point Energies -1274.080438 Eh
Sum of electronic and thermal Energies -1274.064484 Eh
Sum of electronic and thermal Enthalpies -1274.063540 Eh
Sum of electronic and thermal Free Energies -1274.124855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7887 -3.7191 1.1377 4.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6944 -109.4519 -107.9300 -29.2286 8.0015 -0.8915

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