GENERAL INFO

Title: 000191476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 1 O 4 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: -1084.16518603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7393 4.8165 3.2366 6.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3763 -94.8130 -99.6250 5.3174 0.1431 -3.5277

JOB |

Energies

Energy Value Units
SCF Done: -1084.16519750 Eh
Zero-point correction 0.209671 Eh
Thermal correction to Energy 0.225451 Eh
Thermal correction to Enthalpy 0.226396 Eh
Thermal correction to Gibbs Free Energy 0.165629 Eh
Sum of electronic and zero-point Energies -1083.955527 Eh
Sum of electronic and thermal Energies -1083.939746 Eh
Sum of electronic and thermal Enthalpies -1083.938802 Eh
Sum of electronic and thermal Free Energies -1083.999569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9188 3.5980 3.2439 6.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9781 -92.3733 -100.2007 3.1125 0.0262 -1.1822

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