GENERAL INFO

Title: 000126582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 1 O 5 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: -1005.84715149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7675 -1.4269 -0.4715 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9669 -87.0442 -86.1820 -2.7869 3.2648 2.8903

JOB |

Energies

Energy Value Units
SCF Done: -1005.84709645 Eh
Zero-point correction 0.164158 Eh
Thermal correction to Energy 0.179441 Eh
Thermal correction to Enthalpy 0.180385 Eh
Thermal correction to Gibbs Free Energy 0.119982 Eh
Sum of electronic and zero-point Energies -1005.682938 Eh
Sum of electronic and thermal Energies -1005.667655 Eh
Sum of electronic and thermal Enthalpies -1005.666711 Eh
Sum of electronic and thermal Free Energies -1005.727115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8159 -0.5143 -1.3122 3.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3754 -87.8343 -84.5895 -6.0864 -0.3410 -2.3653

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