GENERAL INFO

Title: 000208129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122292
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: -833.128315700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3532 -7.1362 1.5447 9.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2618 -103.5349 -101.4681 8.4719 -2.9352 4.2770

JOB |

Energies

Energy Value Units
SCF Done: -833.128268684 Eh
Zero-point correction 0.241957 Eh
Thermal correction to Energy 0.259840 Eh
Thermal correction to Enthalpy 0.260784 Eh
Thermal correction to Gibbs Free Energy 0.193340 Eh
Sum of electronic and zero-point Energies -832.886312 Eh
Sum of electronic and thermal Energies -832.868429 Eh
Sum of electronic and thermal Enthalpies -832.867485 Eh
Sum of electronic and thermal Free Energies -832.934929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5804 7.1279 0.1537 9.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7742 -105.5420 -99.9835 8.5727 1.4701 -3.3475

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