GENERAL INFO

Title: 000099549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1040.82240964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1420 -2.6115 3.1020 4.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9165 -117.4450 -120.8917 -11.4883 -1.9743 8.8712

JOB |

Energies

Energy Value Units
SCF Done: -1040.82235732 Eh
Zero-point correction 0.298320 Eh
Thermal correction to Energy 0.318538 Eh
Thermal correction to Enthalpy 0.319482 Eh
Thermal correction to Gibbs Free Energy 0.248504 Eh
Sum of electronic and zero-point Energies -1040.524037 Eh
Sum of electronic and thermal Energies -1040.503820 Eh
Sum of electronic and thermal Enthalpies -1040.502875 Eh
Sum of electronic and thermal Free Energies -1040.573853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0013 2.8673 2.9191 4.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3015 -116.8597 -119.5666 -11.7445 1.7850 -9.2184

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