GENERAL INFO

Title: 000284450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8NO5P
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: -1042.66657753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6142 2.8639 1.7954 6.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2431 -88.8238 -95.7610 2.1503 6.4255 -2.5706

JOB |

Energies

Energy Value Units
SCF Done: -1042.66656430 Eh
Zero-point correction 0.149247 Eh
Thermal correction to Energy 0.163711 Eh
Thermal correction to Enthalpy 0.164655 Eh
Thermal correction to Gibbs Free Energy 0.106867 Eh
Sum of electronic and zero-point Energies -1042.517317 Eh
Sum of electronic and thermal Energies -1042.502854 Eh
Sum of electronic and thermal Enthalpies -1042.501910 Eh
Sum of electronic and thermal Free Energies -1042.559697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2366 -3.4584 -1.8881 6.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0423 -89.5539 -95.9768 -0.1801 -5.6028 -3.3291

Report data Creative Commons License
This HTML file Creative Commons License