GENERAL INFO

Title: 000147133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 3
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: -815.765962895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1056 -6.8755 -3.1100 7.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0220 -91.5409 -104.2626 1.9770 1.0510 -5.5242

JOB |

Energies

Energy Value Units
SCF Done: -815.765968727 Eh
Zero-point correction 0.231709 Eh
Thermal correction to Energy 0.248187 Eh
Thermal correction to Enthalpy 0.249131 Eh
Thermal correction to Gibbs Free Energy 0.187552 Eh
Sum of electronic and zero-point Energies -815.534260 Eh
Sum of electronic and thermal Energies -815.517782 Eh
Sum of electronic and thermal Enthalpies -815.516838 Eh
Sum of electronic and thermal Free Energies -815.578416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1316 6.7790 -3.3063 7.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1660 -90.0954 -104.7285 1.5466 -1.1772 5.1025

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