GENERAL INFO

Title: 000152633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -433.655780362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3693 -0.7316 -0.0015 5.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4894 -59.3853 -51.5808 6.9071 0.0032 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -433.655768937 Eh
Zero-point correction 0.124709 Eh
Thermal correction to Energy 0.131514 Eh
Thermal correction to Enthalpy 0.132458 Eh
Thermal correction to Gibbs Free Energy 0.093371 Eh
Sum of electronic and zero-point Energies -433.531059 Eh
Sum of electronic and thermal Energies -433.524255 Eh
Sum of electronic and thermal Enthalpies -433.523311 Eh
Sum of electronic and thermal Free Energies -433.562398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3932 -0.5269 0.0015 5.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3612 -59.9310 -51.5806 -6.2224 0.0035 0.0030

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