GENERAL INFO

Title: 000077600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 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: -472.932484403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1027 -8.5906 0.1414 9.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0885 -64.5921 -61.0929 -1.3972 0.1238 0.0602

JOB |

Energies

Energy Value Units
SCF Done: -472.932483446 Eh
Zero-point correction 0.149843 Eh
Thermal correction to Energy 0.160614 Eh
Thermal correction to Enthalpy 0.161558 Eh
Thermal correction to Gibbs Free Energy 0.112570 Eh
Sum of electronic and zero-point Energies -472.782640 Eh
Sum of electronic and thermal Energies -472.771869 Eh
Sum of electronic and thermal Enthalpies -472.770925 Eh
Sum of electronic and thermal Free Energies -472.819913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1360 8.5796 0.0105 9.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9907 -66.0930 -61.0924 -1.1619 -0.0185 0.0145

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