GENERAL INFO

Title: 000195946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 2 O 8 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: -1479.25501014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2047 3.0976 0.1703 3.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6581 -149.2956 -131.2312 9.5823 -22.1768 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -1479.25498820 Eh
Zero-point correction 0.266846 Eh
Thermal correction to Energy 0.290740 Eh
Thermal correction to Enthalpy 0.291684 Eh
Thermal correction to Gibbs Free Energy 0.210580 Eh
Sum of electronic and zero-point Energies -1478.988142 Eh
Sum of electronic and thermal Energies -1478.964248 Eh
Sum of electronic and thermal Enthalpies -1478.963304 Eh
Sum of electronic and thermal Free Energies -1479.044408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 -3.0671 -0.2613 3.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4002 -147.3942 -134.7071 5.0323 21.2484 -6.5112

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