GENERAL INFO

Title: 000284247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O
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: -378.317427615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2779 -1.5246 -0.8039 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8352 -44.2141 -50.0728 0.5215 -4.3853 2.2559

JOB |

Energies

Energy Value Units
SCF Done: -378.317428498 Eh
Zero-point correction 0.106583 Eh
Thermal correction to Energy 0.113440 Eh
Thermal correction to Enthalpy 0.114384 Eh
Thermal correction to Gibbs Free Energy 0.075533 Eh
Sum of electronic and zero-point Energies -378.210846 Eh
Sum of electronic and thermal Energies -378.203988 Eh
Sum of electronic and thermal Enthalpies -378.203044 Eh
Sum of electronic and thermal Free Energies -378.241895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2567 1.5370 0.7872 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7517 -44.1740 -50.2972 -0.4513 4.0187 2.2526

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