GENERAL INFO

Title: 000155671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95896
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: -454.605325200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5059 0.8644 -1.1735 3.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7109 -47.0121 -51.8271 -1.1433 6.9839 1.1741

JOB |

Energies

Energy Value Units
SCF Done: -454.605354977 Eh
Zero-point correction 0.132936 Eh
Thermal correction to Energy 0.140809 Eh
Thermal correction to Enthalpy 0.141753 Eh
Thermal correction to Gibbs Free Energy 0.100073 Eh
Sum of electronic and zero-point Energies -454.472419 Eh
Sum of electronic and thermal Energies -454.464546 Eh
Sum of electronic and thermal Enthalpies -454.463602 Eh
Sum of electronic and thermal Free Energies -454.505282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5256 0.6711 -1.2389 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8656 -47.1759 -51.5700 -2.1975 6.7109 1.4460

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