GENERAL INFO

Title: 000093556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65064
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: -454.767715746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6579 4.3622 0.1560 4.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7282 -49.7930 -52.1863 -2.8466 0.8535 -0.3167

JOB |

Energies

Energy Value Units
SCF Done: -454.767718228 Eh
Zero-point correction 0.135383 Eh
Thermal correction to Energy 0.143744 Eh
Thermal correction to Enthalpy 0.144688 Eh
Thermal correction to Gibbs Free Energy 0.102333 Eh
Sum of electronic and zero-point Energies -454.632336 Eh
Sum of electronic and thermal Energies -454.623974 Eh
Sum of electronic and thermal Enthalpies -454.623030 Eh
Sum of electronic and thermal Free Energies -454.665385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8266 -4.2968 0.0482 4.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6120 -50.3851 -52.2035 -3.2064 -1.2194 0.2718

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