GENERAL INFO

Title: 000252239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN3OP
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: -1390.60211482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4256 1.4375 -1.0919 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6822 -108.8946 -102.0798 5.7452 -5.4777 6.9754

JOB |

Energies

Energy Value Units
SCF Done: -1390.60215774 Eh
Zero-point correction 0.217690 Eh
Thermal correction to Energy 0.232725 Eh
Thermal correction to Enthalpy 0.233670 Eh
Thermal correction to Gibbs Free Energy 0.174183 Eh
Sum of electronic and zero-point Energies -1390.384468 Eh
Sum of electronic and thermal Energies -1390.369432 Eh
Sum of electronic and thermal Enthalpies -1390.368488 Eh
Sum of electronic and thermal Free Energies -1390.427975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3658 1.9135 0.0541 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8116 -113.2091 -97.8222 8.2374 0.0294 -0.4553

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