GENERAL INFO

Title: 000068791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43202
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: -394.356764299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7959 -2.9223 0.1461 8.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9943 -45.2973 -46.4620 -4.3501 1.8912 -2.3678

JOB |

Energies

Energy Value Units
SCF Done: -394.356758531 Eh
Zero-point correction 0.094615 Eh
Thermal correction to Energy 0.101176 Eh
Thermal correction to Enthalpy 0.102120 Eh
Thermal correction to Gibbs Free Energy 0.064122 Eh
Sum of electronic and zero-point Energies -394.262143 Eh
Sum of electronic and thermal Energies -394.255582 Eh
Sum of electronic and thermal Enthalpies -394.254638 Eh
Sum of electronic and thermal Free Energies -394.292636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5536 3.4223 0.7547 8.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1350 -46.4369 -46.3245 -4.5005 -2.3576 2.0037

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