GENERAL INFO

Title: 000101237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80908
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: -854.411379090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5316 -2.9603 0.0463 3.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0750 -67.0322 -75.5175 -5.0288 -0.9588 -6.7535

JOB |

Energies

Energy Value Units
SCF Done: -854.411370925 Eh
Zero-point correction 0.137183 Eh
Thermal correction to Energy 0.147952 Eh
Thermal correction to Enthalpy 0.148896 Eh
Thermal correction to Gibbs Free Energy 0.100874 Eh
Sum of electronic and zero-point Energies -854.274188 Eh
Sum of electronic and thermal Energies -854.263419 Eh
Sum of electronic and thermal Enthalpies -854.262475 Eh
Sum of electronic and thermal Free Energies -854.310497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6533 2.9141 0.3599 3.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1076 -65.2765 -77.1730 4.2948 1.9737 -5.2064

Report data Creative Commons License
This HTML file Creative Commons License