GENERAL INFO

Title: 000162204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100296
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: -968.989764802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8499 -2.8639 2.5984 4.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3222 -74.1435 -85.2135 11.9003 2.1748 2.1019

JOB |

Energies

Energy Value Units
SCF Done: -968.989758982 Eh
Zero-point correction 0.180932 Eh
Thermal correction to Energy 0.196672 Eh
Thermal correction to Enthalpy 0.197616 Eh
Thermal correction to Gibbs Free Energy 0.136185 Eh
Sum of electronic and zero-point Energies -968.808827 Eh
Sum of electronic and thermal Energies -968.793087 Eh
Sum of electronic and thermal Enthalpies -968.792143 Eh
Sum of electronic and thermal Free Energies -968.853574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0339 -2.6312 2.7049 4.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8388 -75.2811 -85.6538 12.4721 1.2677 1.6797

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