GENERAL INFO

Title: 000198381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 1 O 7 P 1
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: -1270.21556725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2294 0.3097 -2.3756 6.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6208 -113.8683 -113.5447 -4.1528 -14.9885 -8.3396

JOB |

Energies

Energy Value Units
SCF Done: -1270.21559084 Eh
Zero-point correction 0.189141 Eh
Thermal correction to Energy 0.208811 Eh
Thermal correction to Enthalpy 0.209755 Eh
Thermal correction to Gibbs Free Energy 0.136964 Eh
Sum of electronic and zero-point Energies -1270.026450 Eh
Sum of electronic and thermal Energies -1270.006780 Eh
Sum of electronic and thermal Enthalpies -1270.005836 Eh
Sum of electronic and thermal Free Energies -1270.078627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1905 0.2364 2.4854 6.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9228 -118.8604 -108.9192 8.5003 11.1482 -6.9727

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