GENERAL INFO

Title: 000124228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90917
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: -625.088010654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6829 -6.8722 -0.6308 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7977 -84.2455 -83.8528 -22.1254 -1.5036 -1.2602

JOB |

Energies

Energy Value Units
SCF Done: -625.088018186 Eh
Zero-point correction 0.173102 Eh
Thermal correction to Energy 0.184054 Eh
Thermal correction to Enthalpy 0.184998 Eh
Thermal correction to Gibbs Free Energy 0.135230 Eh
Sum of electronic and zero-point Energies -624.914916 Eh
Sum of electronic and thermal Energies -624.903965 Eh
Sum of electronic and thermal Enthalpies -624.903020 Eh
Sum of electronic and thermal Free Energies -624.952788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7634 6.8925 0.0333 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4096 -85.3472 -83.6374 21.2793 0.1251 -0.0733

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