GENERAL INFO

Title: 000242454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146025
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: -417.648942270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5115 -0.3600 0.0017 2.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8927 -56.8752 -53.6722 -13.3913 0.0314 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -417.648925000 Eh
Zero-point correction 0.133908 Eh
Thermal correction to Energy 0.141895 Eh
Thermal correction to Enthalpy 0.142840 Eh
Thermal correction to Gibbs Free Energy 0.101250 Eh
Sum of electronic and zero-point Energies -417.515017 Eh
Sum of electronic and thermal Energies -417.507030 Eh
Sum of electronic and thermal Enthalpies -417.506085 Eh
Sum of electronic and thermal Free Energies -417.547675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4842 -0.5152 0.0007 2.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2756 -58.4822 -53.6718 12.7345 0.0066 -0.0046

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