GENERAL INFO

Title: 000034187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -1517.47943755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 0.0043 -0.0027 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4211 -84.4760 -79.8652 -5.3336 -0.8159 -1.0001

JOB |

Energies

Energy Value Units
SCF Done: -1517.47953019 Eh
Zero-point correction 0.088371 Eh
Thermal correction to Energy 0.101316 Eh
Thermal correction to Enthalpy 0.102260 Eh
Thermal correction to Gibbs Free Energy 0.045989 Eh
Sum of electronic and zero-point Energies -1517.391159 Eh
Sum of electronic and thermal Energies -1517.378215 Eh
Sum of electronic and thermal Enthalpies -1517.377270 Eh
Sum of electronic and thermal Free Energies -1517.433541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -0.0035 -0.0026 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5224 -87.2957 -79.9454 -8.9811 0.7530 1.3440

Report data Creative Commons License
This HTML file Creative Commons License