GENERAL INFO

Title: 000171562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 1 O 5 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: -1234.13542406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8550 -1.1146 2.8587 7.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4248 -103.9265 -113.8610 -14.3641 0.8904 4.4939

JOB |

Energies

Energy Value Units
SCF Done: -1234.13541463 Eh
Zero-point correction 0.201490 Eh
Thermal correction to Energy 0.218959 Eh
Thermal correction to Enthalpy 0.219903 Eh
Thermal correction to Gibbs Free Energy 0.152882 Eh
Sum of electronic and zero-point Energies -1233.933924 Eh
Sum of electronic and thermal Energies -1233.916456 Eh
Sum of electronic and thermal Enthalpies -1233.915512 Eh
Sum of electronic and thermal Free Energies -1233.982533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0731 0.7360 -2.4165 7.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2646 -108.4558 -112.3744 19.2651 -0.0094 5.8430

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