GENERAL INFO

Title: 000230312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN4O6
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: -1748.67285566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6125 -4.7373 -0.5361 5.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1255 -167.1696 -162.9811 15.8664 8.2130 1.4037

JOB |

Energies

Energy Value Units
SCF Done: -1748.67284119 Eh
Zero-point correction 0.326319 Eh
Thermal correction to Energy 0.351281 Eh
Thermal correction to Enthalpy 0.352225 Eh
Thermal correction to Gibbs Free Energy 0.270503 Eh
Sum of electronic and zero-point Energies -1748.346522 Eh
Sum of electronic and thermal Energies -1748.321561 Eh
Sum of electronic and thermal Enthalpies -1748.320616 Eh
Sum of electronic and thermal Free Energies -1748.402338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8709 4.9565 0.0766 5.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9824 -174.6908 -163.5611 19.2596 -6.3459 -1.0795

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