GENERAL INFO

Title: 000236643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N2O2P
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: -989.023505968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2420 0.6940 -2.2909 2.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6337 -86.8855 -97.9253 -5.4817 3.1191 3.7657

JOB |

Energies

Energy Value Units
SCF Done: -989.023565516 Eh
Zero-point correction 0.215437 Eh
Thermal correction to Energy 0.230650 Eh
Thermal correction to Enthalpy 0.231594 Eh
Thermal correction to Gibbs Free Energy 0.170902 Eh
Sum of electronic and zero-point Energies -988.808129 Eh
Sum of electronic and thermal Energies -988.792916 Eh
Sum of electronic and thermal Enthalpies -988.791971 Eh
Sum of electronic and thermal Free Energies -988.852663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1045 -0.1126 -2.4007 2.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0845 -85.7735 -98.4719 -4.4649 -2.8857 -0.7783

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