GENERAL INFO

Title: 000195962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 5 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: -1421.67890298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7126 6.8316 -0.4703 13.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3440 -137.4543 -116.3168 3.8663 3.5751 0.5343

JOB |

Energies

Energy Value Units
SCF Done: -1421.67883650 Eh
Zero-point correction 0.233014 Eh
Thermal correction to Energy 0.251326 Eh
Thermal correction to Enthalpy 0.252270 Eh
Thermal correction to Gibbs Free Energy 0.185293 Eh
Sum of electronic and zero-point Energies -1421.445823 Eh
Sum of electronic and thermal Energies -1421.427511 Eh
Sum of electronic and thermal Enthalpies -1421.426567 Eh
Sum of electronic and thermal Free Energies -1421.493543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0142 7.9091 -0.4772 13.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6704 -140.7338 -116.8272 -8.1806 0.5340 3.9006

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