GENERAL INFO

Title: 000143062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -815.798383992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2674 -0.0055 0.0008 4.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4450 -72.1848 -72.1740 0.0028 0.0009 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -815.798375125 Eh
Zero-point correction 0.189308 Eh
Thermal correction to Energy 0.198416 Eh
Thermal correction to Enthalpy 0.199360 Eh
Thermal correction to Gibbs Free Energy 0.155975 Eh
Sum of electronic and zero-point Energies -815.609067 Eh
Sum of electronic and thermal Energies -815.599959 Eh
Sum of electronic and thermal Enthalpies -815.599015 Eh
Sum of electronic and thermal Free Energies -815.642400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2675 0.0054 0.0039 4.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9580 -72.1791 -72.1798 -0.0090 0.0010 -0.0060

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