GENERAL INFO

Title: 000147569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80768
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: -1421.69609230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5692 -1.3101 -1.1837 2.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1316 -140.9988 -129.2588 0.8543 0.3979 -7.9016

JOB |

Energies

Energy Value Units
SCF Done: -1421.69605588 Eh
Zero-point correction 0.234235 Eh
Thermal correction to Energy 0.252009 Eh
Thermal correction to Enthalpy 0.252953 Eh
Thermal correction to Gibbs Free Energy 0.188525 Eh
Sum of electronic and zero-point Energies -1421.461821 Eh
Sum of electronic and thermal Energies -1421.444047 Eh
Sum of electronic and thermal Enthalpies -1421.443103 Eh
Sum of electronic and thermal Free Energies -1421.507531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6337 1.1490 1.2613 2.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6294 -139.9280 -130.4391 -3.5794 -1.6020 -8.8557

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