GENERAL INFO

Title: 000004977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4041
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: -833.143141059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6037 -0.2180 1.0668 4.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7587 -105.4168 -95.8254 -3.0305 -6.6912 0.2667

JOB |

Energies

Energy Value Units
SCF Done: -833.143157871 Eh
Zero-point correction 0.243409 Eh
Thermal correction to Energy 0.260380 Eh
Thermal correction to Enthalpy 0.261324 Eh
Thermal correction to Gibbs Free Energy 0.198198 Eh
Sum of electronic and zero-point Energies -832.899749 Eh
Sum of electronic and thermal Energies -832.882778 Eh
Sum of electronic and thermal Enthalpies -832.881834 Eh
Sum of electronic and thermal Free Energies -832.944960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6179 -0.1583 1.0153 4.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4948 -105.2113 -95.9519 -2.6217 -6.8125 -0.3646

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