GENERAL INFO

Title: 000013112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 2 O 8 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: -1552.81123453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -3.4536 -4.7219 5.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6599 -142.9081 -137.0923 -0.0043 0.0265 5.1068

JOB |

Energies

Energy Value Units
SCF Done: -1552.81123434 Eh
Zero-point correction 0.233724 Eh
Thermal correction to Energy 0.256775 Eh
Thermal correction to Enthalpy 0.257719 Eh
Thermal correction to Gibbs Free Energy 0.175770 Eh
Sum of electronic and zero-point Energies -1552.577510 Eh
Sum of electronic and thermal Energies -1552.554459 Eh
Sum of electronic and thermal Enthalpies -1552.553515 Eh
Sum of electronic and thermal Free Energies -1552.635464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 5.8495 0.1158 5.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6584 -133.9988 -145.7057 -0.0081 -0.0078 1.1627

Report data Creative Commons License
This HTML file Creative Commons License