GENERAL INFO

Title: 000282694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16ClN5O3
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: -1348.96298898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3603 -0.3073 1.9926 3.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0253 -121.6721 -105.6442 12.7905 9.8002 9.1607

JOB |

Energies

Energy Value Units
SCF Done: -1348.96291672 Eh
Zero-point correction 0.273292 Eh
Thermal correction to Energy 0.293189 Eh
Thermal correction to Enthalpy 0.294133 Eh
Thermal correction to Gibbs Free Energy 0.223892 Eh
Sum of electronic and zero-point Energies -1348.689625 Eh
Sum of electronic and thermal Energies -1348.669728 Eh
Sum of electronic and thermal Enthalpies -1348.668784 Eh
Sum of electronic and thermal Free Energies -1348.739024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3336 -1.8585 -0.8892 3.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0505 -99.3630 -123.3979 -11.3629 2.6661 2.1846

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