GENERAL INFO

Title: 000040313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1198.14940370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8667 0.8730 -0.3141 3.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0720 -101.1404 -90.8788 -5.0441 0.1144 0.0911

JOB |

Energies

Energy Value Units
SCF Done: -1198.14942205 Eh
Zero-point correction 0.201708 Eh
Thermal correction to Energy 0.218506 Eh
Thermal correction to Enthalpy 0.219450 Eh
Thermal correction to Gibbs Free Energy 0.155224 Eh
Sum of electronic and zero-point Energies -1197.947714 Eh
Sum of electronic and thermal Energies -1197.930916 Eh
Sum of electronic and thermal Enthalpies -1197.929972 Eh
Sum of electronic and thermal Free Energies -1197.994199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9058 0.7090 -0.3616 3.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1689 -101.6555 -90.9027 -6.2489 -0.2736 -0.0851

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