GENERAL INFO

Title: 000100741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1119.64121790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6190 -1.6309 0.2558 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3301 -89.1011 -80.7955 -7.4594 3.2337 4.9763

JOB |

Energies

Energy Value Units
SCF Done: -1119.64121888 Eh
Zero-point correction 0.146682 Eh
Thermal correction to Energy 0.160792 Eh
Thermal correction to Enthalpy 0.161736 Eh
Thermal correction to Gibbs Free Energy 0.102016 Eh
Sum of electronic and zero-point Energies -1119.494537 Eh
Sum of electronic and thermal Energies -1119.480427 Eh
Sum of electronic and thermal Enthalpies -1119.479482 Eh
Sum of electronic and thermal Free Energies -1119.539203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7961 1.2637 -0.4118 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0131 -93.2581 -78.5381 -9.2530 0.7279 0.4402

Report data Creative Commons License
This HTML file Creative Commons License