GENERAL INFO

Title: 000225434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O2
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: -755.552515790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9291 3.9116 0.6407 6.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4504 -98.5810 -88.3633 2.0491 3.0636 -7.4257

JOB |

Energies

Energy Value Units
SCF Done: -755.552540443 Eh
Zero-point correction 0.194813 Eh
Thermal correction to Energy 0.208577 Eh
Thermal correction to Enthalpy 0.209521 Eh
Thermal correction to Gibbs Free Energy 0.152606 Eh
Sum of electronic and zero-point Energies -755.357727 Eh
Sum of electronic and thermal Energies -755.343963 Eh
Sum of electronic and thermal Enthalpies -755.343019 Eh
Sum of electronic and thermal Free Energies -755.399934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3417 -2.9684 -1.6318 6.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9641 -100.5359 -85.9128 4.3492 -0.6473 -4.0002

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