GENERAL INFO

Title: 000251388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O2
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: -626.605295075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9314 -3.4050 0.4214 4.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3747 -70.4513 -79.1930 8.4539 -0.4468 0.7877

JOB |

Energies

Energy Value Units
SCF Done: -626.605276503 Eh
Zero-point correction 0.211638 Eh
Thermal correction to Energy 0.225360 Eh
Thermal correction to Enthalpy 0.226304 Eh
Thermal correction to Gibbs Free Energy 0.171036 Eh
Sum of electronic and zero-point Energies -626.393638 Eh
Sum of electronic and thermal Energies -626.379916 Eh
Sum of electronic and thermal Enthalpies -626.378972 Eh
Sum of electronic and thermal Free Energies -626.434240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0037 3.3196 0.5693 4.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0618 -70.6922 -79.2503 8.6052 0.5850 -0.5350

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