GENERAL INFO

Title: 000230938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N6O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -904.170354848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1379 2.4497 1.4959 3.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1472 -105.4945 -113.0380 -6.8680 13.4979 2.5507

JOB |

Energies

Energy Value Units
SCF Done: -904.170354868 Eh
Zero-point correction 0.231000 Eh
Thermal correction to Energy 0.249329 Eh
Thermal correction to Enthalpy 0.250273 Eh
Thermal correction to Gibbs Free Energy 0.182687 Eh
Sum of electronic and zero-point Energies -903.939355 Eh
Sum of electronic and thermal Energies -903.921026 Eh
Sum of electronic and thermal Enthalpies -903.920082 Eh
Sum of electronic and thermal Free Energies -903.987668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 2.8349 -0.4133 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3921 -105.5534 -114.1166 0.7966 14.9798 1.0369

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