GENERAL INFO

Title: 000100970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 Cl 2 N 4 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: -1821.01648624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6870 -134.2183 -121.1750 10.8132 -0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1821.01647846 Eh
Zero-point correction 0.115125 Eh
Thermal correction to Energy 0.129790 Eh
Thermal correction to Enthalpy 0.130734 Eh
Thermal correction to Gibbs Free Energy 0.071695 Eh
Sum of electronic and zero-point Energies -1820.901354 Eh
Sum of electronic and thermal Energies -1820.886688 Eh
Sum of electronic and thermal Enthalpies -1820.885744 Eh
Sum of electronic and thermal Free Energies -1820.944784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1735 -134.7331 -121.1749 -11.6366 -0.0011 0.0003

Report data Creative Commons License
This HTML file Creative Commons License