GENERAL INFO

Title: 000252955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158703
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: -417.560377257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4282 -5.0531 -0.0009 5.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0967 -57.1469 -53.8938 -4.0955 -0.0014 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -417.560377904 Eh
Zero-point correction 0.132516 Eh
Thermal correction to Energy 0.141119 Eh
Thermal correction to Enthalpy 0.142063 Eh
Thermal correction to Gibbs Free Energy 0.098889 Eh
Sum of electronic and zero-point Energies -417.427861 Eh
Sum of electronic and thermal Energies -417.419259 Eh
Sum of electronic and thermal Enthalpies -417.418315 Eh
Sum of electronic and thermal Free Energies -417.461489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2924 5.0895 -0.0009 5.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8468 -57.5815 -53.8935 -3.7180 0.0012 0.0017

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