GENERAL INFO

Title: 000279172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175593
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: -1191.76378324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3521 3.6085 -0.3825 3.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3844 -82.7852 -106.5417 2.8750 -3.0804 -2.0681

JOB |

Energies

Energy Value Units
SCF Done: -1191.76377445 Eh
Zero-point correction 0.135131 Eh
Thermal correction to Energy 0.150660 Eh
Thermal correction to Enthalpy 0.151604 Eh
Thermal correction to Gibbs Free Energy 0.092188 Eh
Sum of electronic and zero-point Energies -1191.628643 Eh
Sum of electronic and thermal Energies -1191.613115 Eh
Sum of electronic and thermal Enthalpies -1191.612171 Eh
Sum of electronic and thermal Free Energies -1191.671586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4581 3.5989 0.3600 3.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3965 -82.4984 -106.6595 -2.4624 -3.0375 1.8987

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