GENERAL INFO

Title: 000276763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2
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: -570.051264836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4201 3.0823 -1.2515 4.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8542 -60.8535 -74.9664 6.0739 -3.8532 -1.2535

JOB |

Energies

Energy Value Units
SCF Done: -570.051242797 Eh
Zero-point correction 0.171058 Eh
Thermal correction to Energy 0.182196 Eh
Thermal correction to Enthalpy 0.183140 Eh
Thermal correction to Gibbs Free Energy 0.133669 Eh
Sum of electronic and zero-point Energies -569.880185 Eh
Sum of electronic and thermal Energies -569.869047 Eh
Sum of electronic and thermal Enthalpies -569.868103 Eh
Sum of electronic and thermal Free Energies -569.917574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3423 3.2094 1.0666 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0426 -61.5279 -74.6771 -6.3872 -3.3371 0.9575

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