GENERAL INFO

Title: 000100735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 2 N 6 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: -1939.88346404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 -7.2064 0.0013 7.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0890 -142.1087 -167.4250 -0.0059 -1.5222 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -1939.88351023 Eh
Zero-point correction 0.304323 Eh
Thermal correction to Energy 0.329368 Eh
Thermal correction to Enthalpy 0.330313 Eh
Thermal correction to Gibbs Free Energy 0.240436 Eh
Sum of electronic and zero-point Energies -1939.579187 Eh
Sum of electronic and thermal Energies -1939.554142 Eh
Sum of electronic and thermal Enthalpies -1939.553198 Eh
Sum of electronic and thermal Free Energies -1939.643074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -7.2062 -0.0006 7.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9494 -136.4413 -167.5662 0.0025 -0.3490 0.0066

Report data Creative Commons License
This HTML file Creative Commons License