GENERAL INFO

Title: 000053590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 1 O 3 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: -854.408823374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1254 -1.4059 -0.0002 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3118 -72.1909 -75.7362 -7.8055 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -854.408825072 Eh
Zero-point correction 0.136472 Eh
Thermal correction to Energy 0.147704 Eh
Thermal correction to Enthalpy 0.148648 Eh
Thermal correction to Gibbs Free Energy 0.098197 Eh
Sum of electronic and zero-point Energies -854.272353 Eh
Sum of electronic and thermal Energies -854.261122 Eh
Sum of electronic and thermal Enthalpies -854.260177 Eh
Sum of electronic and thermal Free Energies -854.310628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1114 -1.4464 -0.0002 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7132 -72.4281 -75.7362 -7.2222 -0.0001 0.0002

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