GENERAL INFO

Title: 000081152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50167
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: -548.102059931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8404 0.9362 -0.0038 6.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4301 -70.9657 -66.1553 -11.9998 -0.0106 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -548.102057395 Eh
Zero-point correction 0.155903 Eh
Thermal correction to Energy 0.166788 Eh
Thermal correction to Enthalpy 0.167732 Eh
Thermal correction to Gibbs Free Energy 0.120034 Eh
Sum of electronic and zero-point Energies -547.946154 Eh
Sum of electronic and thermal Energies -547.935270 Eh
Sum of electronic and thermal Enthalpies -547.934326 Eh
Sum of electronic and thermal Free Energies -547.982023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8684 -0.7013 -0.0016 6.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0973 -71.7319 -66.1553 11.5204 -0.0015 -0.0096

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