GENERAL INFO

Title: 000223978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131357
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: -893.663147905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2269 1.0962 -0.3328 3.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0306 -77.6078 -80.2178 1.9643 3.8610 -6.0638

JOB |

Energies

Energy Value Units
SCF Done: -893.663153578 Eh
Zero-point correction 0.164256 Eh
Thermal correction to Energy 0.177657 Eh
Thermal correction to Enthalpy 0.178601 Eh
Thermal correction to Gibbs Free Energy 0.123093 Eh
Sum of electronic and zero-point Energies -893.498897 Eh
Sum of electronic and thermal Energies -893.485496 Eh
Sum of electronic and thermal Enthalpies -893.484552 Eh
Sum of electronic and thermal Free Energies -893.540060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2332 1.0784 0.3296 3.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7020 -77.8317 -80.1096 -1.7637 3.6570 6.0369

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