GENERAL INFO

Title: 000145658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 3 O 1 P 1
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: -856.192273693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1106 -0.1673 1.0655 1.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6348 -72.8035 -89.0043 0.2721 -3.5932 0.7024

JOB |

Energies

Energy Value Units
SCF Done: -856.192154501 Eh
Zero-point correction 0.231771 Eh
Thermal correction to Energy 0.246145 Eh
Thermal correction to Enthalpy 0.247089 Eh
Thermal correction to Gibbs Free Energy 0.189241 Eh
Sum of electronic and zero-point Energies -855.960384 Eh
Sum of electronic and thermal Energies -855.946009 Eh
Sum of electronic and thermal Enthalpies -855.945065 Eh
Sum of electronic and thermal Free Energies -856.002914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0896 0.1879 -1.0641 1.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7368 -72.7794 -88.9354 0.2026 3.6395 1.3615

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