GENERAL INFO

Title: 000243775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147435
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: -513.300171635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6874 2.2903 1.8357 6.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4860 -73.3614 -69.1929 11.7246 2.3222 -7.9970

JOB |

Energies

Energy Value Units
SCF Done: -513.300167395 Eh
Zero-point correction 0.196615 Eh
Thermal correction to Energy 0.209445 Eh
Thermal correction to Enthalpy 0.210389 Eh
Thermal correction to Gibbs Free Energy 0.156688 Eh
Sum of electronic and zero-point Energies -513.103553 Eh
Sum of electronic and thermal Energies -513.090723 Eh
Sum of electronic and thermal Enthalpies -513.089778 Eh
Sum of electronic and thermal Free Energies -513.143480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8776 -4.1406 -0.1658 6.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1591 -82.9338 -66.4370 -8.0163 0.0524 -4.1051

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