GENERAL INFO

Title: 000095166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61205
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: -1158.98126888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9521 1.6661 1.3691 4.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8600 -115.7652 -102.3690 20.7453 -3.0767 -3.8488

JOB |

Energies

Energy Value Units
SCF Done: -1158.98121495 Eh
Zero-point correction 0.197691 Eh
Thermal correction to Energy 0.214139 Eh
Thermal correction to Enthalpy 0.215083 Eh
Thermal correction to Gibbs Free Energy 0.151202 Eh
Sum of electronic and zero-point Energies -1158.783524 Eh
Sum of electronic and thermal Energies -1158.767076 Eh
Sum of electronic and thermal Enthalpies -1158.766132 Eh
Sum of electronic and thermal Free Energies -1158.830013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9095 -1.8403 1.2637 4.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7410 -115.0847 -102.0346 20.5155 4.9446 2.7250

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