GENERAL INFO

Title: 000230475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140778
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: -605.885142426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9951 -0.6142 0.0005 5.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5418 -65.4910 -68.9142 1.3738 0.0014 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -605.885135000 Eh
Zero-point correction 0.146696 Eh
Thermal correction to Energy 0.157964 Eh
Thermal correction to Enthalpy 0.158908 Eh
Thermal correction to Gibbs Free Energy 0.108788 Eh
Sum of electronic and zero-point Energies -605.738439 Eh
Sum of electronic and thermal Energies -605.727171 Eh
Sum of electronic and thermal Enthalpies -605.726227 Eh
Sum of electronic and thermal Free Energies -605.776347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0111 0.4658 -0.0003 5.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6256 -65.6225 -68.9141 -1.5442 -0.0015 0.0049

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