GENERAL INFO

Title: 000252923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O
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: -513.355143166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2790 0.3498 -0.4513 0.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4315 -57.5394 -66.6272 6.0694 -3.7689 1.3379

JOB |

Energies

Energy Value Units
SCF Done: -513.355138742 Eh
Zero-point correction 0.199518 Eh
Thermal correction to Energy 0.212462 Eh
Thermal correction to Enthalpy 0.213407 Eh
Thermal correction to Gibbs Free Energy 0.159662 Eh
Sum of electronic and zero-point Energies -513.155621 Eh
Sum of electronic and thermal Energies -513.142676 Eh
Sum of electronic and thermal Enthalpies -513.141732 Eh
Sum of electronic and thermal Free Energies -513.195477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3146 -0.3235 -0.4480 0.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9047 -59.0913 -66.6553 9.9242 3.7676 -1.7875

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