GENERAL INFO

Title: 000021077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14565
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: -625.081888149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7250 1.1025 0.8813 2.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6724 -89.0251 -85.4575 -3.9170 -4.0113 -3.2941

JOB |

Energies

Energy Value Units
SCF Done: -625.081898815 Eh
Zero-point correction 0.171386 Eh
Thermal correction to Energy 0.184163 Eh
Thermal correction to Enthalpy 0.185107 Eh
Thermal correction to Gibbs Free Energy 0.130175 Eh
Sum of electronic and zero-point Energies -624.910513 Eh
Sum of electronic and thermal Energies -624.897736 Eh
Sum of electronic and thermal Enthalpies -624.896792 Eh
Sum of electronic and thermal Free Energies -624.951723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6005 1.5512 0.0050 2.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0344 -90.3678 -83.5896 7.1899 -0.0034 -0.0490

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