GENERAL INFO

Title: 000292493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181074
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: -378.315374497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1208 -2.8096 -0.0001 2.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3772 -50.6003 -47.7905 -6.2066 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -378.315365994 Eh
Zero-point correction 0.105274 Eh
Thermal correction to Energy 0.112308 Eh
Thermal correction to Enthalpy 0.113252 Eh
Thermal correction to Gibbs Free Energy 0.073939 Eh
Sum of electronic and zero-point Energies -378.210092 Eh
Sum of electronic and thermal Energies -378.203058 Eh
Sum of electronic and thermal Enthalpies -378.202114 Eh
Sum of electronic and thermal Free Energies -378.241427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2252 2.8032 -0.0001 2.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8926 -51.0438 -47.7904 -5.9016 0.0002 0.0001

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