GENERAL INFO

Title: 000026292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 1 O 4 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: -1005.65360884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7283 1.1413 0.8426 3.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7945 -76.0893 -83.4876 10.0303 -4.5810 7.6485

JOB |

Energies

Energy Value Units
SCF Done: -1005.65356229 Eh
Zero-point correction 0.152565 Eh
Thermal correction to Energy 0.166140 Eh
Thermal correction to Enthalpy 0.167084 Eh
Thermal correction to Gibbs Free Energy 0.111179 Eh
Sum of electronic and zero-point Energies -1005.500997 Eh
Sum of electronic and thermal Energies -1005.487423 Eh
Sum of electronic and thermal Enthalpies -1005.486479 Eh
Sum of electronic and thermal Free Energies -1005.542383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8580 0.9063 -0.4598 3.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6443 -73.8742 -88.6315 -10.4073 -7.8811 -3.7449

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