GENERAL INFO

Title: 000258359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161074
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: -893.669283697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9856 -2.9219 -0.8451 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1460 -74.0451 -80.1523 -6.7424 -1.4620 -7.0974

JOB |

Energies

Energy Value Units
SCF Done: -893.669296070 Eh
Zero-point correction 0.164817 Eh
Thermal correction to Energy 0.178013 Eh
Thermal correction to Enthalpy 0.178957 Eh
Thermal correction to Gibbs Free Energy 0.125368 Eh
Sum of electronic and zero-point Energies -893.504479 Eh
Sum of electronic and thermal Energies -893.491283 Eh
Sum of electronic and thermal Enthalpies -893.490339 Eh
Sum of electronic and thermal Free Energies -893.543928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0208 2.7547 1.2341 3.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0713 -72.2928 -81.9254 5.8003 2.1647 -5.8488

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