GENERAL INFO

Title: 000108291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 4 O 2 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: -1214.96589832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6631 0.9216 -4.6490 5.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4494 -121.8284 -124.5229 2.7666 -8.4998 0.6866

JOB |

Energies

Energy Value Units
SCF Done: -1214.96584228 Eh
Zero-point correction 0.287245 Eh
Thermal correction to Energy 0.308022 Eh
Thermal correction to Enthalpy 0.308966 Eh
Thermal correction to Gibbs Free Energy 0.233131 Eh
Sum of electronic and zero-point Energies -1214.678598 Eh
Sum of electronic and thermal Energies -1214.657821 Eh
Sum of electronic and thermal Enthalpies -1214.656877 Eh
Sum of electronic and thermal Free Energies -1214.732711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7333 -0.3493 -4.7011 5.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1888 -121.6945 -125.6563 -0.7534 -9.6129 0.4865

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