GENERAL INFO

Title: 000129866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 2 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: -1023.05717157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0346 -3.3689 -1.0012 6.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4035 -91.0281 -88.9671 -2.8482 -3.5014 -0.1855

JOB |

Energies

Energy Value Units
SCF Done: -1023.05712861 Eh
Zero-point correction 0.178137 Eh
Thermal correction to Energy 0.191883 Eh
Thermal correction to Enthalpy 0.192827 Eh
Thermal correction to Gibbs Free Energy 0.136877 Eh
Sum of electronic and zero-point Energies -1022.878992 Eh
Sum of electronic and thermal Energies -1022.865245 Eh
Sum of electronic and thermal Enthalpies -1022.864301 Eh
Sum of electronic and thermal Free Energies -1022.920252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2292 -3.1098 -0.8256 6.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5560 -91.0279 -89.0636 -3.2617 -1.9622 0.2879

Report data Creative Commons License
This HTML file Creative Commons License