GENERAL INFO

Title: 000138929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 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: -704.320622304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7989 1.1000 1.3629 1.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0273 -59.6759 -57.2082 4.7674 1.4198 4.4828

JOB |

Energies

Energy Value Units
SCF Done: -704.320596837 Eh
Zero-point correction 0.144356 Eh
Thermal correction to Energy 0.154135 Eh
Thermal correction to Enthalpy 0.155079 Eh
Thermal correction to Gibbs Free Energy 0.109391 Eh
Sum of electronic and zero-point Energies -704.176241 Eh
Sum of electronic and thermal Energies -704.166462 Eh
Sum of electronic and thermal Enthalpies -704.165518 Eh
Sum of electronic and thermal Free Energies -704.211206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4297 1.7451 0.6891 1.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4741 -56.1869 -61.5133 2.4784 -0.1912 3.7577

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