GENERAL INFO

Title: 000185489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 7 N 2 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: -643.060028217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -3.0726 -0.3496 3.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8619 -46.9918 -36.7983 -6.6280 -2.9021 -3.1377

JOB |

Energies

Energy Value Units
SCF Done: -643.060098054 Eh
Zero-point correction 0.098740 Eh
Thermal correction to Energy 0.107406 Eh
Thermal correction to Enthalpy 0.108350 Eh
Thermal correction to Gibbs Free Energy 0.065841 Eh
Sum of electronic and zero-point Energies -642.961358 Eh
Sum of electronic and thermal Energies -642.952692 Eh
Sum of electronic and thermal Enthalpies -642.951748 Eh
Sum of electronic and thermal Free Energies -642.994257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9302 1.1463 -2.7172 3.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1459 -41.5059 -47.4057 2.4035 -2.0218 7.8609

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