GENERAL INFO

Title: 000256416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClN3O4
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: -1237.49134071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9005 -0.6335 5.4876 6.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0562 -91.8052 -103.9762 -3.6810 18.6609 3.1452

JOB |

Energies

Energy Value Units
SCF Done: -1237.49133750 Eh
Zero-point correction 0.232916 Eh
Thermal correction to Energy 0.251213 Eh
Thermal correction to Enthalpy 0.252157 Eh
Thermal correction to Gibbs Free Energy 0.180784 Eh
Sum of electronic and zero-point Energies -1237.258422 Eh
Sum of electronic and thermal Energies -1237.240125 Eh
Sum of electronic and thermal Enthalpies -1237.239181 Eh
Sum of electronic and thermal Free Energies -1237.310553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5314 0.4953 -5.1194 6.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8175 -91.4261 -101.7441 2.0539 -19.3252 1.6426

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