GENERAL INFO

Title: 000147691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 3 O 3 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: -969.699817987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6153 -2.1854 -3.7091 5.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4418 -87.1360 -91.2372 3.8383 3.3571 2.3109

JOB |

Energies

Energy Value Units
SCF Done: -969.699640757 Eh
Zero-point correction 0.258167 Eh
Thermal correction to Energy 0.275435 Eh
Thermal correction to Enthalpy 0.276380 Eh
Thermal correction to Gibbs Free Energy 0.213878 Eh
Sum of electronic and zero-point Energies -969.441473 Eh
Sum of electronic and thermal Energies -969.424205 Eh
Sum of electronic and thermal Enthalpies -969.423261 Eh
Sum of electronic and thermal Free Energies -969.485763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5071 -0.0479 3.3589 5.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5892 -83.9002 -91.2065 -1.5688 1.7905 -3.7442

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