GENERAL INFO

Title: 000000953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 O 6 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: -1004.92126902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3694 1.7127 -1.7340 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6096 -74.3796 -79.8798 -10.8940 10.2912 7.4361

JOB |

Energies

Energy Value Units
SCF Done: -1004.92125404 Eh
Zero-point correction 0.158847 Eh
Thermal correction to Energy 0.173975 Eh
Thermal correction to Enthalpy 0.174919 Eh
Thermal correction to Gibbs Free Energy 0.114306 Eh
Sum of electronic and zero-point Energies -1004.762407 Eh
Sum of electronic and thermal Energies -1004.747279 Eh
Sum of electronic and thermal Enthalpies -1004.746335 Eh
Sum of electronic and thermal Free Energies -1004.806948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3985 2.2463 0.9339 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7396 -79.9633 -73.7674 13.4168 5.0814 -7.0885

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