GENERAL INFO

Title: 000106402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 1 O 8 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: -1497.02838279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6681 -0.4060 0.8722 4.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9420 -102.7454 -99.6178 12.2710 0.8505 -3.7459

JOB |

Energies

Energy Value Units
SCF Done: -1497.02841715 Eh
Zero-point correction 0.178087 Eh
Thermal correction to Energy 0.196181 Eh
Thermal correction to Enthalpy 0.197125 Eh
Thermal correction to Gibbs Free Energy 0.131655 Eh
Sum of electronic and zero-point Energies -1496.850330 Eh
Sum of electronic and thermal Energies -1496.832236 Eh
Sum of electronic and thermal Enthalpies -1496.831292 Eh
Sum of electronic and thermal Free Energies -1496.896763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8706 -4.1259 -1.4797 4.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6667 -111.6429 -98.9418 8.9081 -1.9235 -0.8375

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