GENERAL INFO

Title: 000084148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55045
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: -379.534505144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5518 -4.6073 0.0002 4.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0873 -51.3341 -49.7886 1.4955 -0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -379.534506882 Eh
Zero-point correction 0.126617 Eh
Thermal correction to Energy 0.134741 Eh
Thermal correction to Enthalpy 0.135685 Eh
Thermal correction to Gibbs Free Energy 0.094453 Eh
Sum of electronic and zero-point Energies -379.407890 Eh
Sum of electronic and thermal Energies -379.399766 Eh
Sum of electronic and thermal Enthalpies -379.398821 Eh
Sum of electronic and thermal Free Energies -379.440054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5668 4.6055 -0.0002 4.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0740 -52.0760 -49.7886 -1.4088 0.0011 -0.0001

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