GENERAL INFO

Title: 000151824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1006.76681878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7340 -0.4156 1.3186 5.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3127 -89.1630 -86.6551 -20.4426 13.3914 1.4750

JOB |

Energies

Energy Value Units
SCF Done: -1006.76681367 Eh
Zero-point correction 0.172696 Eh
Thermal correction to Energy 0.187528 Eh
Thermal correction to Enthalpy 0.188472 Eh
Thermal correction to Gibbs Free Energy 0.129163 Eh
Sum of electronic and zero-point Energies -1006.594117 Eh
Sum of electronic and thermal Energies -1006.579286 Eh
Sum of electronic and thermal Enthalpies -1006.578342 Eh
Sum of electronic and thermal Free Energies -1006.637651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7119 -0.8526 1.1959 5.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6755 -90.1395 -86.1462 -23.5696 3.0100 -0.1964

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