GENERAL INFO

Title: 000248805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N3OP
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: -931.218877825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7494 2.0808 -2.7101 5.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3046 -90.6542 -91.1101 0.8052 -2.3641 4.3742

JOB |

Energies

Energy Value Units
SCF Done: -931.218990286 Eh
Zero-point correction 0.227091 Eh
Thermal correction to Energy 0.240885 Eh
Thermal correction to Enthalpy 0.241830 Eh
Thermal correction to Gibbs Free Energy 0.185313 Eh
Sum of electronic and zero-point Energies -930.991899 Eh
Sum of electronic and thermal Energies -930.978105 Eh
Sum of electronic and thermal Enthalpies -930.977161 Eh
Sum of electronic and thermal Free Energies -931.033677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8418 -3.3121 0.0901 5.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8197 -94.8805 -86.6082 -1.3305 -0.2420 0.5082

Report data Creative Commons License
This HTML file Creative Commons License