GENERAL INFO

Title: 000066765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -509.822073810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5086 -0.2187 -0.0017 5.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6822 -47.7246 -68.9593 6.0444 0.0043 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -509.822072333 Eh
Zero-point correction 0.137063 Eh
Thermal correction to Energy 0.146001 Eh
Thermal correction to Enthalpy 0.146945 Eh
Thermal correction to Gibbs Free Energy 0.103659 Eh
Sum of electronic and zero-point Energies -509.685009 Eh
Sum of electronic and thermal Energies -509.676071 Eh
Sum of electronic and thermal Enthalpies -509.675127 Eh
Sum of electronic and thermal Free Energies -509.718414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5111 -0.1426 0.0017 5.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7684 -47.9012 -68.9593 -6.2156 0.0044 -0.0022

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