GENERAL INFO

Title: 000037120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 3 O 2 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: -1121.64255478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6499 2.3839 3.0290 4.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0011 -101.7830 -126.3602 0.8457 4.4379 -3.2454

JOB |

Energies

Energy Value Units
SCF Done: -1121.64252815 Eh
Zero-point correction 0.264865 Eh
Thermal correction to Energy 0.283853 Eh
Thermal correction to Enthalpy 0.284797 Eh
Thermal correction to Gibbs Free Energy 0.214715 Eh
Sum of electronic and zero-point Energies -1121.377664 Eh
Sum of electronic and thermal Energies -1121.358675 Eh
Sum of electronic and thermal Enthalpies -1121.357731 Eh
Sum of electronic and thermal Free Energies -1121.427813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6163 2.4806 -2.9690 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4167 -102.1974 -125.9162 0.2975 4.5531 3.7739

Report data Creative Commons License
This HTML file Creative Commons License