GENERAL INFO

Title: 000001139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 8 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: -1441.24200191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2092 4.2733 -0.8308 5.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0219 -131.9122 -124.6411 6.4346 11.7642 -13.5769

JOB |

Energies

Energy Value Units
SCF Done: -1441.24201639 Eh
Zero-point correction 0.263782 Eh
Thermal correction to Energy 0.286100 Eh
Thermal correction to Enthalpy 0.287045 Eh
Thermal correction to Gibbs Free Energy 0.209412 Eh
Sum of electronic and zero-point Energies -1440.978234 Eh
Sum of electronic and thermal Energies -1440.955916 Eh
Sum of electronic and thermal Enthalpies -1440.954972 Eh
Sum of electronic and thermal Free Energies -1441.032604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1047 4.3765 -0.6756 5.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5118 -130.7602 -124.9541 3.9821 12.3775 -12.8184

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