GENERAL INFO

Title: 000261885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O
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: -512.157139386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5975 -1.3717 -0.3990 3.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1180 -63.6624 -67.3250 -2.8838 1.1343 -1.5804

JOB |

Energies

Energy Value Units
SCF Done: -512.157132828 Eh
Zero-point correction 0.178992 Eh
Thermal correction to Energy 0.190917 Eh
Thermal correction to Enthalpy 0.191861 Eh
Thermal correction to Gibbs Free Energy 0.140766 Eh
Sum of electronic and zero-point Energies -511.978141 Eh
Sum of electronic and thermal Energies -511.966216 Eh
Sum of electronic and thermal Enthalpies -511.965272 Eh
Sum of electronic and thermal Free Energies -512.016367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4569 1.7030 0.3683 3.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9966 -64.4165 -67.2433 2.0400 -1.2456 -1.7436

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