GENERAL INFO

Title: 000020762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -680.447305514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4876 5.8331 1.7119 11.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9300 -79.8619 -83.3759 -18.3032 -5.9523 6.2931

JOB |

Energies

Energy Value Units
SCF Done: -680.447294951 Eh
Zero-point correction 0.191562 Eh
Thermal correction to Energy 0.204650 Eh
Thermal correction to Enthalpy 0.205595 Eh
Thermal correction to Gibbs Free Energy 0.152024 Eh
Sum of electronic and zero-point Energies -680.255733 Eh
Sum of electronic and thermal Energies -680.242645 Eh
Sum of electronic and thermal Enthalpies -680.241700 Eh
Sum of electronic and thermal Free Energies -680.295271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4132 5.9211 -1.8186 11.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8579 -75.7973 -88.4665 -19.1877 5.4750 2.0068

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