GENERAL INFO

Title: 000279167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8NO5P
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: -1042.66683776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4618 -0.9703 -1.7860 6.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9290 -85.7003 -95.8674 -3.4534 -6.7466 0.1670

JOB |

Energies

Energy Value Units
SCF Done: -1042.66685023 Eh
Zero-point correction 0.149173 Eh
Thermal correction to Energy 0.163617 Eh
Thermal correction to Enthalpy 0.164561 Eh
Thermal correction to Gibbs Free Energy 0.107020 Eh
Sum of electronic and zero-point Energies -1042.517677 Eh
Sum of electronic and thermal Energies -1042.503234 Eh
Sum of electronic and thermal Enthalpies -1042.502289 Eh
Sum of electronic and thermal Free Energies -1042.559830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2174 -1.9038 -1.9001 6.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2267 -87.3303 -96.0520 -3.1209 -6.4383 -0.8841

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