GENERAL INFO

Title: 000064128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 3
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: -887.274979613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9040 -3.0361 -0.7912 5.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8846 -101.2558 -105.8517 17.1649 5.5098 -1.6936

JOB |

Energies

Energy Value Units
SCF Done: -887.274971590 Eh
Zero-point correction 0.238809 Eh
Thermal correction to Energy 0.256487 Eh
Thermal correction to Enthalpy 0.257431 Eh
Thermal correction to Gibbs Free Energy 0.191336 Eh
Sum of electronic and zero-point Energies -887.036162 Eh
Sum of electronic and thermal Energies -887.018484 Eh
Sum of electronic and thermal Enthalpies -887.017540 Eh
Sum of electronic and thermal Free Energies -887.083635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9586 -2.3656 1.9266 5.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7139 -102.5968 -104.8569 -16.1146 9.5116 -0.4216

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