GENERAL INFO

Title: 000092365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -623.814554364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2162 -4.3451 0.0021 6.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5287 -79.9292 -81.5803 -9.2904 0.0189 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -623.814579170 Eh
Zero-point correction 0.147140 Eh
Thermal correction to Energy 0.159986 Eh
Thermal correction to Enthalpy 0.160931 Eh
Thermal correction to Gibbs Free Energy 0.105578 Eh
Sum of electronic and zero-point Energies -623.667439 Eh
Sum of electronic and thermal Energies -623.654593 Eh
Sum of electronic and thermal Enthalpies -623.653649 Eh
Sum of electronic and thermal Free Energies -623.709001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9995 -4.5928 -0.0016 6.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5325 -80.9709 -81.5806 9.7914 0.0218 -0.0097

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