GENERAL INFO

Title: 000281817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14NO5P
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: -1122.43601057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0086 1.3539 -1.6855 3.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4503 -110.7089 -106.2736 0.5893 4.4053 4.1063

JOB |

Energies

Energy Value Units
SCF Done: -1122.43601461 Eh
Zero-point correction 0.227015 Eh
Thermal correction to Energy 0.245698 Eh
Thermal correction to Enthalpy 0.246642 Eh
Thermal correction to Gibbs Free Energy 0.177770 Eh
Sum of electronic and zero-point Energies -1122.209000 Eh
Sum of electronic and thermal Energies -1122.190317 Eh
Sum of electronic and thermal Enthalpies -1122.189373 Eh
Sum of electronic and thermal Free Energies -1122.258245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0062 1.2127 1.7939 3.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2706 -110.1169 -107.1182 -1.2690 3.7787 -4.5390

Report data Creative Commons License
This HTML file Creative Commons License