GENERAL INFO

Title: 000095165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1158.98168818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2839 0.5708 1.9288 2.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7132 -120.0357 -103.5100 -26.2409 2.0258 0.6057

JOB |

Energies

Energy Value Units
SCF Done: -1158.98166903 Eh
Zero-point correction 0.197729 Eh
Thermal correction to Energy 0.214154 Eh
Thermal correction to Enthalpy 0.215098 Eh
Thermal correction to Gibbs Free Energy 0.151145 Eh
Sum of electronic and zero-point Energies -1158.783940 Eh
Sum of electronic and thermal Energies -1158.767515 Eh
Sum of electronic and thermal Enthalpies -1158.766571 Eh
Sum of electronic and thermal Free Energies -1158.830524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3443 -0.6389 -1.8652 2.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6139 -117.9754 -103.4235 26.2363 -4.0963 1.8635

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