GENERAL INFO

Title: 000279168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6NO7P
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: -1191.77419485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4036 4.4275 -1.2044 5.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5749 -84.5080 -105.3094 7.7936 -5.5346 2.4563

JOB |

Energies

Energy Value Units
SCF Done: -1191.77416764 Eh
Zero-point correction 0.135681 Eh
Thermal correction to Energy 0.151177 Eh
Thermal correction to Enthalpy 0.152121 Eh
Thermal correction to Gibbs Free Energy 0.092257 Eh
Sum of electronic and zero-point Energies -1191.638486 Eh
Sum of electronic and thermal Energies -1191.622991 Eh
Sum of electronic and thermal Enthalpies -1191.622047 Eh
Sum of electronic and thermal Free Energies -1191.681910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9024 4.5774 -1.5030 5.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7866 -80.8951 -105.2901 3.3380 -5.7032 -0.0846

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