GENERAL INFO

Title: 000133395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 5
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: -1004.19603870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5448 1.0331 -4.2016 9.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6806 -123.4856 -116.2723 12.8648 -8.7515 -11.6823

JOB |

Energies

Energy Value Units
SCF Done: -1004.19606157 Eh
Zero-point correction 0.245621 Eh
Thermal correction to Energy 0.264654 Eh
Thermal correction to Enthalpy 0.265598 Eh
Thermal correction to Gibbs Free Energy 0.197348 Eh
Sum of electronic and zero-point Energies -1003.950441 Eh
Sum of electronic and thermal Energies -1003.931407 Eh
Sum of electronic and thermal Enthalpies -1003.930463 Eh
Sum of electronic and thermal Free Energies -1003.998713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7352 -0.7599 3.8526 9.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1460 -125.5600 -115.1461 -11.0464 10.7113 -9.8899

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