GENERAL INFO

Title: 000184081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1063.43639265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2815 0.1613 0.1034 1.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9240 -65.9910 -91.0521 -0.5471 -1.4988 7.6217

JOB |

Energies

Energy Value Units
SCF Done: -1063.43632321 Eh
Zero-point correction 0.210459 Eh
Thermal correction to Energy 0.226693 Eh
Thermal correction to Enthalpy 0.227637 Eh
Thermal correction to Gibbs Free Energy 0.166168 Eh
Sum of electronic and zero-point Energies -1063.225864 Eh
Sum of electronic and thermal Energies -1063.209631 Eh
Sum of electronic and thermal Enthalpies -1063.208686 Eh
Sum of electronic and thermal Free Energies -1063.270156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6817 -0.2188 -0.2132 0.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2549 -63.8381 -93.1095 0.5887 -1.1073 -1.6269

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