GENERAL INFO

Title: 000099913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1276.63347369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3096 -0.2278 1.3037 7.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6564 -114.3547 -101.8621 -0.1225 -0.6195 11.9456

JOB |

Energies

Energy Value Units
SCF Done: -1276.63348612 Eh
Zero-point correction 0.260762 Eh
Thermal correction to Energy 0.279049 Eh
Thermal correction to Enthalpy 0.279994 Eh
Thermal correction to Gibbs Free Energy 0.211928 Eh
Sum of electronic and zero-point Energies -1276.372724 Eh
Sum of electronic and thermal Energies -1276.354437 Eh
Sum of electronic and thermal Enthalpies -1276.353492 Eh
Sum of electronic and thermal Free Energies -1276.421558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4091 0.5280 -0.0738 7.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6273 -111.8418 -104.4789 -1.3991 1.5056 -12.8159

Report data Creative Commons License
This HTML file Creative Commons License