GENERAL INFO

Title: 000133648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 6 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: -1400.78573418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4311 -4.3634 -0.9335 7.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0357 -101.9414 -104.4196 -14.9090 -6.7389 -4.9735

JOB |

Energies

Energy Value Units
SCF Done: -1400.78570482 Eh
Zero-point correction 0.164374 Eh
Thermal correction to Energy 0.180976 Eh
Thermal correction to Enthalpy 0.181920 Eh
Thermal correction to Gibbs Free Energy 0.120826 Eh
Sum of electronic and zero-point Energies -1400.621331 Eh
Sum of electronic and thermal Energies -1400.604729 Eh
Sum of electronic and thermal Enthalpies -1400.603785 Eh
Sum of electronic and thermal Free Energies -1400.664878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9962 0.6719 -0.0611 7.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8292 -108.4348 -104.8873 -5.4230 -1.1133 -7.1146

Report data Creative Commons License
This HTML file Creative Commons License