GENERAL INFO

Title: 000122433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -379.556405213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3021 2.4576 0.5040 2.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5926 -50.2418 -50.1582 -0.9899 4.5043 1.1495

JOB |

Energies

Energy Value Units
SCF Done: -379.556410821 Eh
Zero-point correction 0.128475 Eh
Thermal correction to Energy 0.136664 Eh
Thermal correction to Enthalpy 0.137608 Eh
Thermal correction to Gibbs Free Energy 0.095416 Eh
Sum of electronic and zero-point Energies -379.427936 Eh
Sum of electronic and thermal Energies -379.419747 Eh
Sum of electronic and thermal Enthalpies -379.418803 Eh
Sum of electronic and thermal Free Energies -379.460995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 2.6128 0.9135 2.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6646 -48.6959 -50.2353 -7.1185 3.6867 -0.1418

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