GENERAL INFO

Title: 000118568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 2
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: -700.268409366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1294 5.0212 0.0013 5.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6299 -81.3861 -92.0217 3.3766 0.0038 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -700.268406171 Eh
Zero-point correction 0.178548 Eh
Thermal correction to Energy 0.190392 Eh
Thermal correction to Enthalpy 0.191336 Eh
Thermal correction to Gibbs Free Energy 0.139122 Eh
Sum of electronic and zero-point Energies -700.089858 Eh
Sum of electronic and thermal Energies -700.078015 Eh
Sum of electronic and thermal Enthalpies -700.077070 Eh
Sum of electronic and thermal Free Energies -700.129284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1590 -5.0204 0.0013 5.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6042 -81.5380 -92.0216 3.0675 -0.0037 0.0018

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