GENERAL INFO

Title: 000250368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N3OP
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: -970.474381541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3338 -2.1587 -2.3587 4.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5820 -98.8729 -95.7840 1.1062 4.0575 -4.8143

JOB |

Energies

Energy Value Units
SCF Done: -970.474365552 Eh
Zero-point correction 0.253990 Eh
Thermal correction to Energy 0.269736 Eh
Thermal correction to Enthalpy 0.270680 Eh
Thermal correction to Gibbs Free Energy 0.208207 Eh
Sum of electronic and zero-point Energies -970.220375 Eh
Sum of electronic and thermal Energies -970.204630 Eh
Sum of electronic and thermal Enthalpies -970.203686 Eh
Sum of electronic and thermal Free Energies -970.266158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 -3.1260 0.3500 4.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7030 -101.4598 -92.9157 3.0270 0.2834 1.6326

Report data Creative Commons License
This HTML file Creative Commons License