GENERAL INFO

Title: 000210605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3
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: -606.004751675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2469 -0.0226 0.2064 5.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3408 -78.3654 -68.7802 -8.2748 1.0319 0.8446

JOB |

Energies

Energy Value Units
SCF Done: -606.004755229 Eh
Zero-point correction 0.151589 Eh
Thermal correction to Energy 0.161541 Eh
Thermal correction to Enthalpy 0.162485 Eh
Thermal correction to Gibbs Free Energy 0.116251 Eh
Sum of electronic and zero-point Energies -605.853166 Eh
Sum of electronic and thermal Energies -605.843214 Eh
Sum of electronic and thermal Enthalpies -605.842270 Eh
Sum of electronic and thermal Free Energies -605.888504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2459 0.0823 0.2183 5.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6293 -78.7138 -68.7602 -8.0434 0.9201 0.7487

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