GENERAL INFO

Title: 000076399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 N 3 O 3 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: -772.320084784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3668 0.4929 -2.3260 4.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8545 -59.0005 -55.8089 -1.6552 -2.4580 -1.0079

JOB |

Energies

Energy Value Units
SCF Done: -772.320117007 Eh
Zero-point correction 0.096059 Eh
Thermal correction to Energy 0.106258 Eh
Thermal correction to Enthalpy 0.107203 Eh
Thermal correction to Gibbs Free Energy 0.061001 Eh
Sum of electronic and zero-point Energies -772.224058 Eh
Sum of electronic and thermal Energies -772.213859 Eh
Sum of electronic and thermal Enthalpies -772.212914 Eh
Sum of electronic and thermal Free Energies -772.259116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6977 0.5069 1.5500 4.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9454 -59.2961 -54.8156 1.3218 -0.7583 0.7366

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