GENERAL INFO

Title: 000080067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 2 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: -759.302425735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.1347 -5.0809 7.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2809 -75.2514 -70.8270 -0.0021 -0.0230 3.9983

JOB |

Energies

Energy Value Units
SCF Done: -759.302430823 Eh
Zero-point correction 0.140367 Eh
Thermal correction to Energy 0.152324 Eh
Thermal correction to Enthalpy 0.153268 Eh
Thermal correction to Gibbs Free Energy 0.099902 Eh
Sum of electronic and zero-point Energies -759.162064 Eh
Sum of electronic and thermal Energies -759.150107 Eh
Sum of electronic and thermal Enthalpies -759.149163 Eh
Sum of electronic and thermal Free Energies -759.202529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -6.7817 -4.1787 7.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2813 -75.9880 -71.8743 0.0021 -0.0183 3.9727

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