GENERAL INFO

Title: 000150098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 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: -894.510373640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 -0.1842 3.4056 3.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5763 -76.3606 -89.8876 0.7612 -1.1347 -1.6534

JOB |

Energies

Energy Value Units
SCF Done: -894.510153010 Eh
Zero-point correction 0.250972 Eh
Thermal correction to Energy 0.268300 Eh
Thermal correction to Enthalpy 0.269244 Eh
Thermal correction to Gibbs Free Energy 0.205777 Eh
Sum of electronic and zero-point Energies -894.259181 Eh
Sum of electronic and thermal Energies -894.241853 Eh
Sum of electronic and thermal Enthalpies -894.240909 Eh
Sum of electronic and thermal Free Energies -894.304376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1277 0.4902 -3.3820 3.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4498 -76.2751 -89.2360 0.2341 0.8193 -0.4743

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