GENERAL INFO

Title: 000017112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11945
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: -1496.98098868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6463 -4.5747 1.5070 4.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2174 -100.9792 -102.5816 -5.9089 1.0187 -2.5651

JOB |

Energies

Energy Value Units
SCF Done: -1496.98106307 Eh
Zero-point correction 0.177578 Eh
Thermal correction to Energy 0.195746 Eh
Thermal correction to Enthalpy 0.196690 Eh
Thermal correction to Gibbs Free Energy 0.131372 Eh
Sum of electronic and zero-point Energies -1496.803485 Eh
Sum of electronic and thermal Energies -1496.785317 Eh
Sum of electronic and thermal Enthalpies -1496.784373 Eh
Sum of electronic and thermal Free Energies -1496.849691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1786 -4.1326 -1.3352 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0582 -95.2408 -102.6628 -2.4358 -0.5808 3.0178

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