GENERAL INFO

Title: 000041854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 1
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: -394.351313120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1837 -0.5861 1.0333 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0786 -41.1052 -45.6769 -13.3684 2.4694 1.3473

JOB |

Energies

Energy Value Units
SCF Done: -394.351310276 Eh
Zero-point correction 0.092967 Eh
Thermal correction to Energy 0.099885 Eh
Thermal correction to Enthalpy 0.100829 Eh
Thermal correction to Gibbs Free Energy 0.061614 Eh
Sum of electronic and zero-point Energies -394.258344 Eh
Sum of electronic and thermal Energies -394.251426 Eh
Sum of electronic and thermal Enthalpies -394.250482 Eh
Sum of electronic and thermal Free Energies -394.289696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2094 -0.4541 1.0198 3.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8001 -42.1117 -45.8145 -13.8116 2.3890 1.5061

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