GENERAL INFO

Title: 000267533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12ClN5O2
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: -1157.12531810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1205 -4.2896 2.5929 5.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2163 -97.1610 -93.4203 -3.0533 1.9842 -3.6663

JOB |

Energies

Energy Value Units
SCF Done: -1157.12531493 Eh
Zero-point correction 0.201983 Eh
Thermal correction to Energy 0.218828 Eh
Thermal correction to Enthalpy 0.219772 Eh
Thermal correction to Gibbs Free Energy 0.157092 Eh
Sum of electronic and zero-point Energies -1156.923332 Eh
Sum of electronic and thermal Energies -1156.906487 Eh
Sum of electronic and thermal Enthalpies -1156.905543 Eh
Sum of electronic and thermal Free Energies -1156.968223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6907 -4.1818 2.4577 5.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2281 -94.0053 -94.3732 -4.9055 1.1246 -3.8780

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