GENERAL INFO

Title: 000246512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O3
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: -643.970932254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5443 0.0005 -1.4615 1.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3891 -93.7232 -75.7733 0.0036 -8.7167 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -643.970926183 Eh
Zero-point correction 0.156274 Eh
Thermal correction to Energy 0.166431 Eh
Thermal correction to Enthalpy 0.167375 Eh
Thermal correction to Gibbs Free Energy 0.120113 Eh
Sum of electronic and zero-point Energies -643.814652 Eh
Sum of electronic and thermal Energies -643.804496 Eh
Sum of electronic and thermal Enthalpies -643.803551 Eh
Sum of electronic and thermal Free Energies -643.850813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5144 -0.0004 -1.4722 1.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0776 -93.7234 -76.0818 0.0016 8.3798 -0.0008

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