GENERAL INFO

Title: 000264818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O2
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: -794.867888653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1136 4.2154 3.5982 5.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4060 -92.5279 -95.9871 -7.3561 -7.2629 7.7617

JOB |

Energies

Energy Value Units
SCF Done: -794.867894231 Eh
Zero-point correction 0.225219 Eh
Thermal correction to Energy 0.240394 Eh
Thermal correction to Enthalpy 0.241339 Eh
Thermal correction to Gibbs Free Energy 0.180827 Eh
Sum of electronic and zero-point Energies -794.642675 Eh
Sum of electronic and thermal Energies -794.627500 Eh
Sum of electronic and thermal Enthalpies -794.626556 Eh
Sum of electronic and thermal Free Energies -794.687067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1520 5.5184 -0.3189 5.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1687 -86.2217 -102.1492 -9.6900 -0.0282 -1.0383

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