GENERAL INFO

Title: 000254044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20ClN5O4
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: -1540.70775809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 5.3178 0.0419 5.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8144 -162.3227 -133.7618 -0.4752 -8.7837 -0.1334

JOB |

Energies

Energy Value Units
SCF Done: -1540.70774948 Eh
Zero-point correction 0.338188 Eh
Thermal correction to Energy 0.362938 Eh
Thermal correction to Enthalpy 0.363883 Eh
Thermal correction to Gibbs Free Energy 0.280978 Eh
Sum of electronic and zero-point Energies -1540.369561 Eh
Sum of electronic and thermal Energies -1540.344811 Eh
Sum of electronic and thermal Enthalpies -1540.343867 Eh
Sum of electronic and thermal Free Energies -1540.426771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3188 -0.0001 0.0000 5.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9155 -127.2499 -140.3162 0.0110 -0.0136 -5.8667

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