GENERAL INFO

Title: 000235275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137545
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: -570.091179411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3021 4.6157 0.0000 5.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8724 -72.7708 -72.3893 -7.9516 0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.091177888 Eh
Zero-point correction 0.172862 Eh
Thermal correction to Energy 0.184305 Eh
Thermal correction to Enthalpy 0.185249 Eh
Thermal correction to Gibbs Free Energy 0.134246 Eh
Sum of electronic and zero-point Energies -569.918316 Eh
Sum of electronic and thermal Energies -569.906873 Eh
Sum of electronic and thermal Enthalpies -569.905929 Eh
Sum of electronic and thermal Free Energies -569.956932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3279 -4.6027 0.0000 5.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8735 -72.7300 -72.3892 8.9535 -0.0005 -0.0003

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