GENERAL INFO

Title: 000295880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186694
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: -417.640776709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3232 -0.2337 0.4361 3.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6587 -55.2961 -54.2886 12.9741 -0.9672 2.5312

JOB |

Energies

Energy Value Units
SCF Done: -417.640775401 Eh
Zero-point correction 0.135063 Eh
Thermal correction to Energy 0.143403 Eh
Thermal correction to Enthalpy 0.144348 Eh
Thermal correction to Gibbs Free Energy 0.100812 Eh
Sum of electronic and zero-point Energies -417.505712 Eh
Sum of electronic and thermal Energies -417.497372 Eh
Sum of electronic and thermal Enthalpies -417.496428 Eh
Sum of electronic and thermal Free Energies -417.539963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2987 0.5711 -0.2822 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1638 -58.1466 -53.5308 -12.6618 -1.5201 1.6552

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