GENERAL INFO

Title: 000190307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 1 O 6 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: -1117.79310967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7056 -3.8085 -1.5617 7.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5950 -96.7560 -85.7313 -9.1293 -1.9982 -1.3425

JOB |

Energies

Energy Value Units
SCF Done: -1117.79311133 Eh
Zero-point correction 0.152929 Eh
Thermal correction to Energy 0.168670 Eh
Thermal correction to Enthalpy 0.169615 Eh
Thermal correction to Gibbs Free Energy 0.107561 Eh
Sum of electronic and zero-point Energies -1117.640183 Eh
Sum of electronic and thermal Energies -1117.624441 Eh
Sum of electronic and thermal Enthalpies -1117.623497 Eh
Sum of electronic and thermal Free Energies -1117.685550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6989 -3.7599 -1.6970 7.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9617 -93.9164 -87.7803 8.9927 1.0211 -3.7129

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