GENERAL INFO

Title: 000122004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92136
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: -433.665251767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5152 -2.2249 -0.0146 9.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4264 -50.5191 -54.8967 -7.5208 0.0509 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -433.665231499 Eh
Zero-point correction 0.123480 Eh
Thermal correction to Energy 0.131796 Eh
Thermal correction to Enthalpy 0.132740 Eh
Thermal correction to Gibbs Free Energy 0.090387 Eh
Sum of electronic and zero-point Energies -433.541751 Eh
Sum of electronic and thermal Energies -433.533435 Eh
Sum of electronic and thermal Enthalpies -433.532491 Eh
Sum of electronic and thermal Free Energies -433.574845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3789 2.7435 0.0068 9.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9069 -51.1503 -54.8969 7.6282 -0.0126 0.0044

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