GENERAL INFO

Title: 000200923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 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: -1154.88237833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7351 1.9829 0.5911 2.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6811 -111.3384 -106.6857 -9.7438 -6.5940 -5.1392

JOB |

Energies

Energy Value Units
SCF Done: -1154.88234558 Eh
Zero-point correction 0.262610 Eh
Thermal correction to Energy 0.282450 Eh
Thermal correction to Enthalpy 0.283394 Eh
Thermal correction to Gibbs Free Energy 0.210435 Eh
Sum of electronic and zero-point Energies -1154.619736 Eh
Sum of electronic and thermal Energies -1154.599896 Eh
Sum of electronic and thermal Enthalpies -1154.598952 Eh
Sum of electronic and thermal Free Energies -1154.671911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7953 2.0447 -0.0982 2.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6958 -112.7114 -104.8540 10.6828 -4.2191 3.7450

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