GENERAL INFO

Title: 000240109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N3O
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: -395.624431654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2150 -4.8947 -0.0631 7.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4050 -45.7955 -47.9747 10.1121 -0.7937 0.3566

JOB |

Energies

Energy Value Units
SCF Done: -395.624439712 Eh
Zero-point correction 0.119342 Eh
Thermal correction to Energy 0.126588 Eh
Thermal correction to Enthalpy 0.127532 Eh
Thermal correction to Gibbs Free Energy 0.087960 Eh
Sum of electronic and zero-point Energies -395.505097 Eh
Sum of electronic and thermal Energies -395.497852 Eh
Sum of electronic and thermal Enthalpies -395.496907 Eh
Sum of electronic and thermal Free Energies -395.536480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0197 5.1332 -0.0354 7.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2407 -47.0299 -47.9950 -10.4762 0.8650 0.4471

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