GENERAL INFO

Title: 000125188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 5 O 6
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: -1689.74616564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4650 3.5916 -0.0375 4.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5413 -153.4522 -158.9008 -4.2532 -1.0727 8.2501

JOB |

Energies

Energy Value Units
SCF Done: -1689.74605169 Eh
Zero-point correction 0.324544 Eh
Thermal correction to Energy 0.349109 Eh
Thermal correction to Enthalpy 0.350053 Eh
Thermal correction to Gibbs Free Energy 0.266358 Eh
Sum of electronic and zero-point Energies -1689.421508 Eh
Sum of electronic and thermal Energies -1689.396943 Eh
Sum of electronic and thermal Enthalpies -1689.395999 Eh
Sum of electronic and thermal Free Energies -1689.479694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5421 3.5101 0.4473 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8601 -156.4847 -156.5519 -4.6019 -1.4995 8.7978

Report data Creative Commons License
This HTML file Creative Commons License