GENERAL INFO

Title: 000258626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N2O3P
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: -1027.42403811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4922 -1.8089 -2.1558 2.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3335 -94.8141 -103.6472 -4.4975 7.3940 -1.1475

JOB |

Energies

Energy Value Units
SCF Done: -1027.42403357 Eh
Zero-point correction 0.237256 Eh
Thermal correction to Energy 0.254215 Eh
Thermal correction to Enthalpy 0.255159 Eh
Thermal correction to Gibbs Free Energy 0.190101 Eh
Sum of electronic and zero-point Energies -1027.186778 Eh
Sum of electronic and thermal Energies -1027.169819 Eh
Sum of electronic and thermal Enthalpies -1027.168874 Eh
Sum of electronic and thermal Free Energies -1027.233933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4863 2.4656 -1.3599 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7203 -96.5330 -101.8045 -1.9273 -8.5471 4.1137

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