GENERAL INFO

Title: 000019904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -548.034339401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5732 0.0377 -0.0709 3.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6926 -71.5652 -63.3201 -0.1836 0.1730 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -548.034339522 Eh
Zero-point correction 0.152763 Eh
Thermal correction to Energy 0.164163 Eh
Thermal correction to Enthalpy 0.165108 Eh
Thermal correction to Gibbs Free Energy 0.115032 Eh
Sum of electronic and zero-point Energies -547.881577 Eh
Sum of electronic and thermal Energies -547.870176 Eh
Sum of electronic and thermal Enthalpies -547.869232 Eh
Sum of electronic and thermal Free Energies -547.919308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5729 0.0625 0.0651 3.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2966 -71.5666 -63.3189 0.0327 0.1856 -0.0051

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