GENERAL INFO

Title: 000289039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O3
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: -646.467972979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0366 -3.8571 -1.2225 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7250 -70.0379 -83.1592 -1.1052 7.2345 -2.5784

JOB |

Energies

Energy Value Units
SCF Done: -646.467986446 Eh
Zero-point correction 0.199947 Eh
Thermal correction to Energy 0.212829 Eh
Thermal correction to Enthalpy 0.213774 Eh
Thermal correction to Gibbs Free Energy 0.160739 Eh
Sum of electronic and zero-point Energies -646.268040 Eh
Sum of electronic and thermal Energies -646.255157 Eh
Sum of electronic and thermal Enthalpies -646.254213 Eh
Sum of electronic and thermal Free Energies -646.307248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1686 -4.0250 0.3807 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8570 -73.9688 -79.1156 1.8381 6.7568 -6.5402

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