GENERAL INFO

Title: 000295720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N7O
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: -653.580520223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6415 -3.1255 -0.3595 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9081 -70.8119 -76.9416 7.6149 -1.9363 -4.2898

JOB |

Energies

Energy Value Units
SCF Done: -653.580513541 Eh
Zero-point correction 0.167925 Eh
Thermal correction to Energy 0.180920 Eh
Thermal correction to Enthalpy 0.181865 Eh
Thermal correction to Gibbs Free Energy 0.128743 Eh
Sum of electronic and zero-point Energies -653.412589 Eh
Sum of electronic and thermal Energies -653.399593 Eh
Sum of electronic and thermal Enthalpies -653.398649 Eh
Sum of electronic and thermal Free Energies -653.451770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6520 3.1369 0.2083 3.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0605 -72.1781 -76.3969 -7.2828 2.2802 -4.7443

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