GENERAL INFO

Title: 000298015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10NO6P
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: -1195.07461740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9475 -2.4824 0.8955 4.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9950 -115.5482 -103.6684 3.5078 9.4706 -1.9745

JOB |

Energies

Energy Value Units
SCF Done: -1195.07455594 Eh
Zero-point correction 0.185847 Eh
Thermal correction to Energy 0.204283 Eh
Thermal correction to Enthalpy 0.205228 Eh
Thermal correction to Gibbs Free Energy 0.136246 Eh
Sum of electronic and zero-point Energies -1194.888709 Eh
Sum of electronic and thermal Energies -1194.870273 Eh
Sum of electronic and thermal Enthalpies -1194.869328 Eh
Sum of electronic and thermal Free Energies -1194.938310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8442 1.5938 2.2862 4.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0507 -104.6831 -108.8592 3.1562 -7.0566 -7.0073

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