GENERAL INFO

Title: 000200089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -395.895000491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 -4.3396 -0.0021 4.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1934 -40.5129 -45.2708 4.5673 3.4223 0.3387

JOB |

Energies

Energy Value Units
SCF Done: -395.895009676 Eh
Zero-point correction 0.128952 Eh
Thermal correction to Energy 0.136944 Eh
Thermal correction to Enthalpy 0.137889 Eh
Thermal correction to Gibbs Free Energy 0.096199 Eh
Sum of electronic and zero-point Energies -395.766058 Eh
Sum of electronic and thermal Energies -395.758065 Eh
Sum of electronic and thermal Enthalpies -395.757121 Eh
Sum of electronic and thermal Free Energies -395.798811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6803 -4.0934 -0.9521 4.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2995 -40.6898 -45.1913 -5.8937 2.1516 0.6966

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