GENERAL INFO

Title: 000282079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N2O3P
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: -1140.35829349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7724 0.2311 1.0998 1.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3520 -105.8531 -105.8603 2.0430 -0.6706 -1.1715

JOB |

Energies

Energy Value Units
SCF Done: -1140.35831034 Eh
Zero-point correction 0.233072 Eh
Thermal correction to Energy 0.250637 Eh
Thermal correction to Enthalpy 0.251581 Eh
Thermal correction to Gibbs Free Energy 0.183988 Eh
Sum of electronic and zero-point Energies -1140.125239 Eh
Sum of electronic and thermal Energies -1140.107673 Eh
Sum of electronic and thermal Enthalpies -1140.106729 Eh
Sum of electronic and thermal Free Energies -1140.174323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 0.1510 -1.0711 1.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2322 -106.0153 -106.0313 -1.5671 -0.9702 1.4426

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