GENERAL INFO

Title: 000294632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16ClN3O4
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: -1314.71877668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8273 0.9465 1.0130 6.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7619 -118.7973 -108.8419 -1.1083 -0.7920 3.0786

JOB |

Energies

Energy Value Units
SCF Done: -1314.71872418 Eh
Zero-point correction 0.267737 Eh
Thermal correction to Energy 0.286126 Eh
Thermal correction to Enthalpy 0.287070 Eh
Thermal correction to Gibbs Free Energy 0.218040 Eh
Sum of electronic and zero-point Energies -1314.450987 Eh
Sum of electronic and thermal Energies -1314.432598 Eh
Sum of electronic and thermal Enthalpies -1314.431654 Eh
Sum of electronic and thermal Free Energies -1314.500684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8927 -0.6058 -0.8106 6.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0495 -119.3198 -108.0698 0.5687 0.0852 -1.1951

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