GENERAL INFO

Title: 000265440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O3
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: -682.129382405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9563 -0.6999 1.7545 4.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5481 -89.0353 -79.1950 -8.8950 -0.2739 -6.5271

JOB |

Energies

Energy Value Units
SCF Done: -682.129372553 Eh
Zero-point correction 0.161643 Eh
Thermal correction to Energy 0.173329 Eh
Thermal correction to Enthalpy 0.174273 Eh
Thermal correction to Gibbs Free Energy 0.122699 Eh
Sum of electronic and zero-point Energies -681.967730 Eh
Sum of electronic and thermal Energies -681.956044 Eh
Sum of electronic and thermal Enthalpies -681.955099 Eh
Sum of electronic and thermal Free Energies -682.006674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9634 -0.7248 -1.7272 4.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7186 -90.7059 -78.2261 7.8958 0.8257 5.8146

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