GENERAL INFO

Title: 000189348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 2 O 4 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: -949.188712523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6795 4.1218 -1.4111 4.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8256 -83.1901 -81.4054 -0.0639 8.9331 -3.5961

JOB |

Energies

Energy Value Units
SCF Done: -949.188685481 Eh
Zero-point correction 0.195392 Eh
Thermal correction to Energy 0.211005 Eh
Thermal correction to Enthalpy 0.211949 Eh
Thermal correction to Gibbs Free Energy 0.150988 Eh
Sum of electronic and zero-point Energies -948.993293 Eh
Sum of electronic and thermal Energies -948.977680 Eh
Sum of electronic and thermal Enthalpies -948.976736 Eh
Sum of electronic and thermal Free Energies -949.037697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7007 -3.4292 -2.6824 4.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3892 -78.9103 -86.2822 8.3807 -3.4126 1.2345

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