GENERAL INFO

Title: 000279163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175599
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: -1042.66967650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4838 0.3718 0.8411 4.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0090 -81.1997 -92.9185 5.2945 6.5914 -4.6376

JOB |

Energies

Energy Value Units
SCF Done: -1042.66967583 Eh
Zero-point correction 0.149074 Eh
Thermal correction to Energy 0.163597 Eh
Thermal correction to Enthalpy 0.164542 Eh
Thermal correction to Gibbs Free Energy 0.107078 Eh
Sum of electronic and zero-point Energies -1042.520601 Eh
Sum of electronic and thermal Energies -1042.506078 Eh
Sum of electronic and thermal Enthalpies -1042.505134 Eh
Sum of electronic and thermal Free Energies -1042.562598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4953 -0.3355 0.7932 4.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6892 -81.3127 -93.0820 5.2557 -6.2439 4.7865

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