GENERAL INFO

Title: 000011824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 4
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: -1038.41595574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7427 -1.9155 -0.5979 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9756 -140.0324 -132.9213 -6.7456 -10.0865 -1.9842

JOB |

Energies

Energy Value Units
SCF Done: -1038.41591437 Eh
Zero-point correction 0.253209 Eh
Thermal correction to Energy 0.272443 Eh
Thermal correction to Enthalpy 0.273387 Eh
Thermal correction to Gibbs Free Energy 0.203795 Eh
Sum of electronic and zero-point Energies -1038.162705 Eh
Sum of electronic and thermal Energies -1038.143472 Eh
Sum of electronic and thermal Enthalpies -1038.142528 Eh
Sum of electronic and thermal Free Energies -1038.212120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7417 -1.8632 0.7535 5.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3539 -139.6357 -133.4482 5.5715 -10.2552 2.6559

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