GENERAL INFO

Title: 000104817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1081.97008596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.9592 -4.8444 -2.1775 20.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4526 -126.8853 -115.1725 26.0398 12.4387 -0.6253

JOB |

Energies

Energy Value Units
SCF Done: -1081.97007652 Eh
Zero-point correction 0.173691 Eh
Thermal correction to Energy 0.189143 Eh
Thermal correction to Enthalpy 0.190088 Eh
Thermal correction to Gibbs Free Energy 0.131144 Eh
Sum of electronic and zero-point Energies -1081.796386 Eh
Sum of electronic and thermal Energies -1081.780933 Eh
Sum of electronic and thermal Enthalpies -1081.779989 Eh
Sum of electronic and thermal Free Energies -1081.838932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5842 0.1305 1.7574 18.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1890 -119.5896 -115.6039 -10.7476 8.6647 -2.7480

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