GENERAL INFO

Title: 000124857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1083.17180815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4200 3.9860 -0.7739 4.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6381 -90.9688 -96.1467 4.5540 -9.7894 -0.6394

JOB |

Energies

Energy Value Units
SCF Done: -1083.17181397 Eh
Zero-point correction 0.199289 Eh
Thermal correction to Energy 0.216450 Eh
Thermal correction to Enthalpy 0.217394 Eh
Thermal correction to Gibbs Free Energy 0.152767 Eh
Sum of electronic and zero-point Energies -1082.972525 Eh
Sum of electronic and thermal Energies -1082.955364 Eh
Sum of electronic and thermal Enthalpies -1082.954420 Eh
Sum of electronic and thermal Free Energies -1083.019047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5201 3.8706 1.0077 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5207 -88.3812 -97.4513 -2.7152 -9.3665 1.0289

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