GENERAL INFO

Title: 000154001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 2
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: -454.707009650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2624 1.8236 0.0014 3.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7520 -53.6914 -52.2966 10.5003 -0.0104 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -454.707007733 Eh
Zero-point correction 0.132407 Eh
Thermal correction to Energy 0.140501 Eh
Thermal correction to Enthalpy 0.141445 Eh
Thermal correction to Gibbs Free Energy 0.099787 Eh
Sum of electronic and zero-point Energies -454.574601 Eh
Sum of electronic and thermal Energies -454.566507 Eh
Sum of electronic and thermal Enthalpies -454.565563 Eh
Sum of electronic and thermal Free Energies -454.607220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2421 1.8585 0.0579 3.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9506 -53.9340 -52.2981 10.6715 0.3318 -0.0489

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