GENERAL INFO

Title: 000005270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 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: -697.653831455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9277 0.6856 -1.0269 2.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3378 -87.4455 -89.5424 8.4049 5.8915 -2.4928

JOB |

Energies

Energy Value Units
SCF Done: -697.653813501 Eh
Zero-point correction 0.204795 Eh
Thermal correction to Energy 0.216912 Eh
Thermal correction to Enthalpy 0.217856 Eh
Thermal correction to Gibbs Free Energy 0.165567 Eh
Sum of electronic and zero-point Energies -697.449019 Eh
Sum of electronic and thermal Energies -697.436901 Eh
Sum of electronic and thermal Enthalpies -697.435957 Eh
Sum of electronic and thermal Free Energies -697.488247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8509 -0.2464 1.3237 2.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4336 -90.5714 -87.1101 -9.6942 -2.0177 -1.8590

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