GENERAL INFO

Title: 000149825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 3 O 2
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: -588.463059315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3196 0.0778 -0.1771 2.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1129 -83.3991 -70.1256 7.0191 2.2868 -0.9505

JOB |

Energies

Energy Value Units
SCF Done: -588.463030005 Eh
Zero-point correction 0.205502 Eh
Thermal correction to Energy 0.218066 Eh
Thermal correction to Enthalpy 0.219010 Eh
Thermal correction to Gibbs Free Energy 0.164990 Eh
Sum of electronic and zero-point Energies -588.257528 Eh
Sum of electronic and thermal Energies -588.244964 Eh
Sum of electronic and thermal Enthalpies -588.244020 Eh
Sum of electronic and thermal Free Energies -588.298040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3177 -0.0787 -0.1957 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0701 -83.5620 -70.1224 7.0629 -1.2598 -0.9995

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