GENERAL INFO

Title: 000278572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N3O8P
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: -1687.95957013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6587 -4.8961 4.8437 7.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1434 -158.6643 -147.6174 -3.5607 23.4270 -2.1476

JOB |

Energies

Energy Value Units
SCF Done: -1687.95949635 Eh
Zero-point correction 0.330824 Eh
Thermal correction to Energy 0.357752 Eh
Thermal correction to Enthalpy 0.358696 Eh
Thermal correction to Gibbs Free Energy 0.270518 Eh
Sum of electronic and zero-point Energies -1687.628672 Eh
Sum of electronic and thermal Energies -1687.601745 Eh
Sum of electronic and thermal Enthalpies -1687.600800 Eh
Sum of electronic and thermal Free Energies -1687.688978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0210 0.2414 -7.0066 7.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5810 -153.6232 -154.4916 -12.2196 -23.0990 4.7723

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