GENERAL INFO

Title: 000267076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N3O7P
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: -1384.55821531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8412 0.4202 4.8757 4.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1742 -104.2169 -133.2137 -0.8717 -3.6767 -1.0762

JOB |

Energies

Energy Value Units
SCF Done: -1384.55818627 Eh
Zero-point correction 0.292217 Eh
Thermal correction to Energy 0.315979 Eh
Thermal correction to Enthalpy 0.316923 Eh
Thermal correction to Gibbs Free Energy 0.235429 Eh
Sum of electronic and zero-point Energies -1384.265969 Eh
Sum of electronic and thermal Energies -1384.242207 Eh
Sum of electronic and thermal Enthalpies -1384.241263 Eh
Sum of electronic and thermal Free Energies -1384.322757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1586 0.5370 -4.9347 4.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6643 -105.2471 -134.7389 -0.0499 0.4149 1.3064

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