GENERAL INFO

Title: 000258360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10NO3P
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: -893.667590198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9323 2.9315 0.9978 3.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9579 -74.2651 -81.0507 4.7550 -0.2220 -6.6219

JOB |

Energies

Energy Value Units
SCF Done: -893.667567545 Eh
Zero-point correction 0.164700 Eh
Thermal correction to Energy 0.177931 Eh
Thermal correction to Enthalpy 0.178875 Eh
Thermal correction to Gibbs Free Energy 0.125242 Eh
Sum of electronic and zero-point Energies -893.502868 Eh
Sum of electronic and thermal Energies -893.489636 Eh
Sum of electronic and thermal Enthalpies -893.488692 Eh
Sum of electronic and thermal Free Energies -893.542325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9558 2.8774 1.1245 3.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3518 -73.3374 -81.6377 4.0188 0.1729 -5.8679

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