GENERAL INFO

Title: 000130956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 7 P 2
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: -1667.37708188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 2.5136 0.3168 2.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0416 -127.9480 -136.6366 4.4242 1.6906 -3.7470

JOB |

Energies

Energy Value Units
SCF Done: -1667.37700962 Eh
Zero-point correction 0.218320 Eh
Thermal correction to Energy 0.239463 Eh
Thermal correction to Enthalpy 0.240407 Eh
Thermal correction to Gibbs Free Energy 0.168427 Eh
Sum of electronic and zero-point Energies -1667.158690 Eh
Sum of electronic and thermal Energies -1667.137547 Eh
Sum of electronic and thermal Enthalpies -1667.136602 Eh
Sum of electronic and thermal Free Energies -1667.208582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 -2.4787 0.3962 2.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4910 -126.5538 -137.0102 5.4249 -2.3272 3.5322

Report data Creative Commons License
This HTML file Creative Commons License