GENERAL INFO

Title: 000081204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2032.24278284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1678 0.2521 -0.1305 13.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1966 -131.1646 -141.9639 -8.0430 0.9177 -13.7613

JOB |

Energies

Energy Value Units
SCF Done: -2032.24272781 Eh
Zero-point correction 0.228045 Eh
Thermal correction to Energy 0.252094 Eh
Thermal correction to Enthalpy 0.253038 Eh
Thermal correction to Gibbs Free Energy 0.171634 Eh
Sum of electronic and zero-point Energies -2032.014683 Eh
Sum of electronic and thermal Energies -2031.990634 Eh
Sum of electronic and thermal Enthalpies -2031.989690 Eh
Sum of electronic and thermal Free Energies -2032.071094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2144 -0.7905 -0.4227 13.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4931 -125.3516 -147.0732 6.3098 6.9541 10.4228

Report data Creative Commons License
This HTML file Creative Commons License