GENERAL INFO

Title: 000179450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 3 O 1 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: -818.269869949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7528 -4.3076 0.3453 4.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3289 -82.3491 -69.4047 11.3073 -1.3085 1.8000

JOB |

Energies

Energy Value Units
SCF Done: -818.269665569 Eh
Zero-point correction 0.231398 Eh
Thermal correction to Energy 0.244559 Eh
Thermal correction to Enthalpy 0.245503 Eh
Thermal correction to Gibbs Free Energy 0.191381 Eh
Sum of electronic and zero-point Energies -818.038268 Eh
Sum of electronic and thermal Energies -818.025107 Eh
Sum of electronic and thermal Enthalpies -818.024163 Eh
Sum of electronic and thermal Free Energies -818.078284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0460 -4.2507 0.2839 4.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4638 -80.9155 -69.1870 -11.0362 0.3306 0.4167

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