GENERAL INFO

Title: 000217651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O3
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: -607.206792488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4221 -1.0254 -0.0007 1.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6681 -81.1626 -64.2330 8.8162 -0.0015 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -607.206782222 Eh
Zero-point correction 0.174357 Eh
Thermal correction to Energy 0.184639 Eh
Thermal correction to Enthalpy 0.185583 Eh
Thermal correction to Gibbs Free Energy 0.138621 Eh
Sum of electronic and zero-point Energies -607.032425 Eh
Sum of electronic and thermal Energies -607.022143 Eh
Sum of electronic and thermal Enthalpies -607.021199 Eh
Sum of electronic and thermal Free Energies -607.068161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4365 -1.0051 0.0007 1.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5922 -81.4647 -64.2331 -8.7361 -0.0015 -0.0034

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