GENERAL INFO

Title: 000149060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -698.730254404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7773 -2.0704 -0.0160 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6466 -77.4828 -86.5231 -6.6869 1.8295 -7.1619

JOB |

Energies

Energy Value Units
SCF Done: -698.730222039 Eh
Zero-point correction 0.220630 Eh
Thermal correction to Energy 0.235278 Eh
Thermal correction to Enthalpy 0.236222 Eh
Thermal correction to Gibbs Free Energy 0.178032 Eh
Sum of electronic and zero-point Energies -698.509592 Eh
Sum of electronic and thermal Energies -698.494944 Eh
Sum of electronic and thermal Enthalpies -698.494000 Eh
Sum of electronic and thermal Free Energies -698.552190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2158 2.1807 0.2979 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1699 -79.4905 -88.4002 5.8994 -1.9999 -5.1638

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