GENERAL INFO

Title: 000130185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 5 O 10
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: -1565.50492493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5951 0.7666 2.5656 3.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5129 -170.9291 -163.7034 1.9749 -11.5430 10.8468

JOB |

Energies

Energy Value Units
SCF Done: -1565.50494278 Eh
Zero-point correction 0.286250 Eh
Thermal correction to Energy 0.314124 Eh
Thermal correction to Enthalpy 0.315068 Eh
Thermal correction to Gibbs Free Energy 0.222274 Eh
Sum of electronic and zero-point Energies -1565.218693 Eh
Sum of electronic and thermal Energies -1565.190819 Eh
Sum of electronic and thermal Enthalpies -1565.189874 Eh
Sum of electronic and thermal Free Energies -1565.282669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5407 -0.7735 2.5963 3.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5095 -170.3686 -165.4534 1.5862 11.6129 -11.6532

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