GENERAL INFO

Title: 000135342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 O 5 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: -969.038671142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9617 -0.1674 -0.2543 1.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4786 -73.5556 -88.1160 7.0010 -9.1986 5.2585

JOB |

Energies

Energy Value Units
SCF Done: -969.038656947 Eh
Zero-point correction 0.182780 Eh
Thermal correction to Energy 0.198351 Eh
Thermal correction to Enthalpy 0.199295 Eh
Thermal correction to Gibbs Free Energy 0.137594 Eh
Sum of electronic and zero-point Energies -968.855877 Eh
Sum of electronic and thermal Energies -968.840306 Eh
Sum of electronic and thermal Enthalpies -968.839362 Eh
Sum of electronic and thermal Free Energies -968.901063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9642 -0.1442 -0.2590 1.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6267 -74.1520 -87.7450 7.3278 -8.8276 5.8608

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