GENERAL INFO

Title: 000294689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O5
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: -1004.25052414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7775 -3.0307 0.8371 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4047 -120.4710 -115.8695 -0.4332 -2.1291 -8.1644

JOB |

Energies

Energy Value Units
SCF Done: -1004.25052734 Eh
Zero-point correction 0.245015 Eh
Thermal correction to Energy 0.264871 Eh
Thermal correction to Enthalpy 0.265816 Eh
Thermal correction to Gibbs Free Energy 0.195525 Eh
Sum of electronic and zero-point Energies -1004.005512 Eh
Sum of electronic and thermal Energies -1003.985656 Eh
Sum of electronic and thermal Enthalpies -1003.984712 Eh
Sum of electronic and thermal Free Energies -1004.055003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6392 2.8873 1.4221 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3128 -121.9746 -113.7355 -0.9317 1.6874 7.0838

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