GENERAL INFO

Title: 000083596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -625.120699143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6843 3.2395 -0.2742 5.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7331 -82.5836 -86.0259 -5.4893 0.3458 3.0036

JOB |

Energies

Energy Value Units
SCF Done: -625.120702750 Eh
Zero-point correction 0.174667 Eh
Thermal correction to Energy 0.186077 Eh
Thermal correction to Enthalpy 0.187021 Eh
Thermal correction to Gibbs Free Energy 0.136533 Eh
Sum of electronic and zero-point Energies -624.946036 Eh
Sum of electronic and thermal Energies -624.934626 Eh
Sum of electronic and thermal Enthalpies -624.933681 Eh
Sum of electronic and thermal Free Energies -624.984170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7406 -3.1385 -0.4337 5.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2341 -82.3989 -86.3620 -4.5948 -0.3213 -2.8943

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