GENERAL INFO

Title: 000129729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 7 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: -1535.98321407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7530 -0.7826 3.7231 4.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6569 -105.1392 -114.0118 7.9685 10.5738 5.6398

JOB |

Energies

Energy Value Units
SCF Done: -1535.98319785 Eh
Zero-point correction 0.190377 Eh
Thermal correction to Energy 0.209334 Eh
Thermal correction to Enthalpy 0.210278 Eh
Thermal correction to Gibbs Free Energy 0.141913 Eh
Sum of electronic and zero-point Energies -1535.792821 Eh
Sum of electronic and thermal Energies -1535.773864 Eh
Sum of electronic and thermal Enthalpies -1535.772920 Eh
Sum of electronic and thermal Free Energies -1535.841285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6726 0.5717 3.8197 4.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8437 -103.9844 -115.2019 8.0509 -11.4624 -5.2074

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