GENERAL INFO

Title: 000100177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 3 O 5
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: -1273.28764636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6746 1.7043 2.8604 6.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5751 -100.8306 -105.1564 1.9860 4.4215 9.1518

JOB |

Energies

Energy Value Units
SCF Done: -1273.28764892 Eh
Zero-point correction 0.205760 Eh
Thermal correction to Energy 0.223847 Eh
Thermal correction to Enthalpy 0.224791 Eh
Thermal correction to Gibbs Free Energy 0.156533 Eh
Sum of electronic and zero-point Energies -1273.081889 Eh
Sum of electronic and thermal Energies -1273.063802 Eh
Sum of electronic and thermal Enthalpies -1273.062858 Eh
Sum of electronic and thermal Free Energies -1273.131116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6205 1.7635 2.9309 6.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8149 -99.7157 -106.4450 2.6948 5.3248 8.7253

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