GENERAL INFO

Title: 000069770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 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: -831.563641957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7425 0.5971 -3.9955 9.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6850 -105.3438 -104.7039 -9.9737 18.0594 -4.1763

JOB |

Energies

Energy Value Units
SCF Done: -831.563623302 Eh
Zero-point correction 0.204575 Eh
Thermal correction to Energy 0.219745 Eh
Thermal correction to Enthalpy 0.220689 Eh
Thermal correction to Gibbs Free Energy 0.160335 Eh
Sum of electronic and zero-point Energies -831.359049 Eh
Sum of electronic and thermal Energies -831.343878 Eh
Sum of electronic and thermal Enthalpies -831.342934 Eh
Sum of electronic and thermal Free Energies -831.403289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0083 3.4052 -0.0040 9.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4306 -98.2565 -108.2099 21.1931 0.0092 0.0502

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