GENERAL INFO

Title: 000090016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 3
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: -833.133485164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9410 1.3935 -2.0491 4.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2496 -100.2400 -102.6654 2.5596 7.2652 -1.3020

JOB |

Energies

Energy Value Units
SCF Done: -833.133474330 Eh
Zero-point correction 0.243928 Eh
Thermal correction to Energy 0.261055 Eh
Thermal correction to Enthalpy 0.261999 Eh
Thermal correction to Gibbs Free Energy 0.197616 Eh
Sum of electronic and zero-point Energies -832.889546 Eh
Sum of electronic and thermal Energies -832.872419 Eh
Sum of electronic and thermal Enthalpies -832.871475 Eh
Sum of electronic and thermal Free Energies -832.935858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9198 -1.5357 -1.9872 4.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8545 -100.1848 -102.7873 2.1883 -7.0451 1.5135

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