GENERAL INFO

Title: 000247264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N5O3
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: -2037.90516090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4675 -0.8382 -0.2149 0.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5292 -178.8213 -165.7445 12.1910 3.3761 2.1057

JOB |

Energies

Energy Value Units
SCF Done: -2037.90518475 Eh
Zero-point correction 0.322337 Eh
Thermal correction to Energy 0.347230 Eh
Thermal correction to Enthalpy 0.348175 Eh
Thermal correction to Gibbs Free Energy 0.262207 Eh
Sum of electronic and zero-point Energies -2037.582848 Eh
Sum of electronic and thermal Energies -2037.557954 Eh
Sum of electronic and thermal Enthalpies -2037.557010 Eh
Sum of electronic and thermal Free Energies -2037.642978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4695 -0.8289 -0.2455 0.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8833 -178.9415 -165.5577 11.3949 3.7319 1.6189

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