GENERAL INFO

Title: 000295864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186712
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: -605.884807834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5987 0.8732 0.0073 5.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0902 -67.7356 -69.0067 4.8306 0.0215 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -605.884801946 Eh
Zero-point correction 0.147402 Eh
Thermal correction to Energy 0.158452 Eh
Thermal correction to Enthalpy 0.159397 Eh
Thermal correction to Gibbs Free Energy 0.109487 Eh
Sum of electronic and zero-point Energies -605.737400 Eh
Sum of electronic and thermal Energies -605.726350 Eh
Sum of electronic and thermal Enthalpies -605.725405 Eh
Sum of electronic and thermal Free Energies -605.775315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5889 0.9339 -0.0009 5.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9671 -67.8051 -69.0068 4.9353 -0.0033 0.0008

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