GENERAL INFO

Title: 000126573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1159.31237600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5604 -0.9453 -0.0596 1.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4562 -89.9088 -114.1663 -2.7063 -2.6582 -5.1215

JOB |

Energies

Energy Value Units
SCF Done: -1159.31237776 Eh
Zero-point correction 0.213636 Eh
Thermal correction to Energy 0.230632 Eh
Thermal correction to Enthalpy 0.231577 Eh
Thermal correction to Gibbs Free Energy 0.167922 Eh
Sum of electronic and zero-point Energies -1159.098741 Eh
Sum of electronic and thermal Energies -1159.081745 Eh
Sum of electronic and thermal Enthalpies -1159.080801 Eh
Sum of electronic and thermal Free Energies -1159.144456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4676 1.0838 0.0444 1.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1794 -88.8804 -114.4980 1.3828 2.8234 -4.4348

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