GENERAL INFO

Title: 000269225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN5O4
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: -1575.11202366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2451 4.1610 -0.0949 4.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0105 -155.4506 -143.6657 -6.6516 3.4429 0.0932

JOB |

Energies

Energy Value Units
SCF Done: -1575.11201448 Eh
Zero-point correction 0.277306 Eh
Thermal correction to Energy 0.299576 Eh
Thermal correction to Enthalpy 0.300520 Eh
Thermal correction to Gibbs Free Energy 0.222613 Eh
Sum of electronic and zero-point Energies -1574.834708 Eh
Sum of electronic and thermal Energies -1574.812439 Eh
Sum of electronic and thermal Enthalpies -1574.811494 Eh
Sum of electronic and thermal Free Energies -1574.889401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 -4.4263 0.3469 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5280 -155.3096 -143.8246 -8.7113 -2.5196 1.4303

Report data Creative Commons License
This HTML file Creative Commons License