GENERAL INFO

Title: 000298510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O
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: -417.564341885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4007 -3.2944 0.7162 4.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2248 -50.4182 -52.6215 5.7341 -0.0627 -1.0598

JOB |

Energies

Energy Value Units
SCF Done: -417.564337760 Eh
Zero-point correction 0.134937 Eh
Thermal correction to Energy 0.143250 Eh
Thermal correction to Enthalpy 0.144195 Eh
Thermal correction to Gibbs Free Energy 0.101145 Eh
Sum of electronic and zero-point Energies -417.429401 Eh
Sum of electronic and thermal Energies -417.421087 Eh
Sum of electronic and thermal Enthalpies -417.420143 Eh
Sum of electronic and thermal Free Energies -417.463193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4583 3.3153 0.3088 4.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5458 -49.8820 -52.8541 5.5584 -0.8801 1.0093

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