GENERAL INFO

Title: 000236279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O2
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: -756.804720135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8464 2.9497 0.0509 4.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0782 -104.1052 -91.7257 5.5001 0.0953 -0.1589

JOB |

Energies

Energy Value Units
SCF Done: -756.804724472 Eh
Zero-point correction 0.215240 Eh
Thermal correction to Energy 0.230701 Eh
Thermal correction to Enthalpy 0.231645 Eh
Thermal correction to Gibbs Free Energy 0.172713 Eh
Sum of electronic and zero-point Energies -756.589485 Eh
Sum of electronic and thermal Energies -756.574023 Eh
Sum of electronic and thermal Enthalpies -756.573079 Eh
Sum of electronic and thermal Free Energies -756.632011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9105 2.8647 -0.0022 4.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8430 -104.3935 -91.7237 4.9967 0.0171 -0.0049

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