GENERAL INFO

Title: 000229422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141597
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: -1748.67291930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6186 -4.1005 -1.2151 5.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7639 -173.7318 -161.9459 2.4987 7.3160 4.1944

JOB |

Energies

Energy Value Units
SCF Done: -1748.67287371 Eh
Zero-point correction 0.326252 Eh
Thermal correction to Energy 0.351206 Eh
Thermal correction to Enthalpy 0.352150 Eh
Thermal correction to Gibbs Free Energy 0.270541 Eh
Sum of electronic and zero-point Energies -1748.346621 Eh
Sum of electronic and thermal Energies -1748.321668 Eh
Sum of electronic and thermal Enthalpies -1748.320723 Eh
Sum of electronic and thermal Free Energies -1748.402333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3481 -5.3895 -0.7228 5.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6046 -180.4130 -163.4374 6.4233 8.8750 1.8212

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