GENERAL INFO

Title: 000279174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175587
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: -1042.66523272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8336 -2.5525 -0.0003 4.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9176 -88.9816 -86.6105 -5.6072 0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1042.66523033 Eh
Zero-point correction 0.148367 Eh
Thermal correction to Energy 0.161398 Eh
Thermal correction to Enthalpy 0.162342 Eh
Thermal correction to Gibbs Free Energy 0.107613 Eh
Sum of electronic and zero-point Energies -1042.516863 Eh
Sum of electronic and thermal Energies -1042.503832 Eh
Sum of electronic and thermal Enthalpies -1042.502888 Eh
Sum of electronic and thermal Free Energies -1042.557618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8482 2.5303 0.0002 4.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2370 -89.2242 -86.6105 4.7281 -0.0012 -0.0008

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