GENERAL INFO

Title: 000150272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 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: -679.173068412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3049 -3.8790 0.8802 7.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9228 -89.2603 -89.6283 1.4426 -7.0188 -1.9268

JOB |

Energies

Energy Value Units
SCF Done: -679.173050872 Eh
Zero-point correction 0.169261 Eh
Thermal correction to Energy 0.180360 Eh
Thermal correction to Enthalpy 0.181304 Eh
Thermal correction to Gibbs Free Energy 0.131993 Eh
Sum of electronic and zero-point Energies -679.003790 Eh
Sum of electronic and thermal Energies -678.992691 Eh
Sum of electronic and thermal Enthalpies -678.991747 Eh
Sum of electronic and thermal Free Energies -679.041057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1517 -3.9402 1.4856 7.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6383 -89.9836 -89.6678 0.1517 -6.8225 -1.6090

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