GENERAL INFO

Title: 000241928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O
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: -719.690453603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9646 3.5159 -2.3441 9.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8845 -76.3372 -95.2686 17.3063 -3.7594 0.0439

JOB |

Energies

Energy Value Units
SCF Done: -719.690444452 Eh
Zero-point correction 0.218945 Eh
Thermal correction to Energy 0.233535 Eh
Thermal correction to Enthalpy 0.234479 Eh
Thermal correction to Gibbs Free Energy 0.177110 Eh
Sum of electronic and zero-point Energies -719.471500 Eh
Sum of electronic and thermal Energies -719.456910 Eh
Sum of electronic and thermal Enthalpies -719.455965 Eh
Sum of electronic and thermal Free Energies -719.513334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9202 3.5423 2.4702 9.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3419 -76.7836 -95.5203 -17.7735 -4.8271 0.3149

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