GENERAL INFO

Title: 000078715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 1 O 4 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: -814.149316575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4425 4.2653 -1.5862 5.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3708 -61.6219 -65.8762 2.7549 10.5475 0.2482

JOB |

Energies

Energy Value Units
SCF Done: -814.149332073 Eh
Zero-point correction 0.099359 Eh
Thermal correction to Energy 0.110203 Eh
Thermal correction to Enthalpy 0.111147 Eh
Thermal correction to Gibbs Free Energy 0.062705 Eh
Sum of electronic and zero-point Energies -814.049973 Eh
Sum of electronic and thermal Energies -814.039129 Eh
Sum of electronic and thermal Enthalpies -814.038185 Eh
Sum of electronic and thermal Free Energies -814.086627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7541 -3.4075 -2.7351 5.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1709 -62.1118 -63.9169 8.2783 -8.7734 -0.3139

Report data Creative Commons License
This HTML file Creative Commons License