GENERAL INFO

Title: 000105079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -718.430896310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9715 2.6396 -1.1944 4.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0958 -83.3610 -97.1941 -22.5295 6.6848 1.0696

JOB |

Energies

Energy Value Units
SCF Done: -718.430914249 Eh
Zero-point correction 0.196740 Eh
Thermal correction to Energy 0.209766 Eh
Thermal correction to Enthalpy 0.210711 Eh
Thermal correction to Gibbs Free Energy 0.157420 Eh
Sum of electronic and zero-point Energies -718.234174 Eh
Sum of electronic and thermal Energies -718.221148 Eh
Sum of electronic and thermal Enthalpies -718.220204 Eh
Sum of electronic and thermal Free Energies -718.273494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0511 2.5713 1.1401 4.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7628 -85.4625 -96.5776 22.5679 5.4984 -1.2160

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