GENERAL INFO

Title: 000118847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 2
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: -626.547227073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2193 2.7036 -3.7317 4.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5816 -81.8824 -75.9468 2.9328 2.8506 0.1416

JOB |

Energies

Energy Value Units
SCF Done: -626.547241640 Eh
Zero-point correction 0.210495 Eh
Thermal correction to Energy 0.224285 Eh
Thermal correction to Enthalpy 0.225229 Eh
Thermal correction to Gibbs Free Energy 0.167079 Eh
Sum of electronic and zero-point Energies -626.336747 Eh
Sum of electronic and thermal Energies -626.322956 Eh
Sum of electronic and thermal Enthalpies -626.322012 Eh
Sum of electronic and thermal Free Energies -626.380163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1883 -0.8654 -4.5342 4.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2087 -78.4536 -79.7163 4.3300 -1.0713 2.8678

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