GENERAL INFO

Title: 000278427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176972
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: -417.575330392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3814 3.4300 -1.1609 10.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8780 -55.7649 -54.2013 -0.8888 1.6472 1.0389

JOB |

Energies

Energy Value Units
SCF Done: -417.575330357 Eh
Zero-point correction 0.131247 Eh
Thermal correction to Energy 0.140645 Eh
Thermal correction to Enthalpy 0.141589 Eh
Thermal correction to Gibbs Free Energy 0.096513 Eh
Sum of electronic and zero-point Energies -417.444083 Eh
Sum of electronic and thermal Energies -417.434686 Eh
Sum of electronic and thermal Enthalpies -417.433742 Eh
Sum of electronic and thermal Free Energies -417.478818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4917 -3.3212 -0.0007 10.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4088 -56.1877 -53.7218 1.7817 0.0113 -0.0117

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