GENERAL INFO

Title: 000231398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140116
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: -570.040586668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2323 2.0703 -1.5556 4.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0391 -69.5996 -70.8552 3.1474 -4.2159 -4.5695

JOB |

Energies

Energy Value Units
SCF Done: -570.040583993 Eh
Zero-point correction 0.172074 Eh
Thermal correction to Energy 0.183838 Eh
Thermal correction to Enthalpy 0.184782 Eh
Thermal correction to Gibbs Free Energy 0.132542 Eh
Sum of electronic and zero-point Energies -569.868510 Eh
Sum of electronic and thermal Energies -569.856746 Eh
Sum of electronic and thermal Enthalpies -569.855802 Eh
Sum of electronic and thermal Free Energies -569.908042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1041 -2.7420 0.0203 4.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1434 -65.5809 -74.6016 -5.9926 -1.6369 -0.7879

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