GENERAL INFO

Title: 000006245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -946.285108201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3503 -1.2583 2.3184 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5795 -111.1416 -118.1319 26.7545 -2.0774 -11.5390

JOB |

Energies

Energy Value Units
SCF Done: -946.285085688 Eh
Zero-point correction 0.254531 Eh
Thermal correction to Energy 0.271986 Eh
Thermal correction to Enthalpy 0.272930 Eh
Thermal correction to Gibbs Free Energy 0.207898 Eh
Sum of electronic and zero-point Energies -946.030554 Eh
Sum of electronic and thermal Energies -946.013099 Eh
Sum of electronic and thermal Enthalpies -946.012155 Eh
Sum of electronic and thermal Free Energies -946.077187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3556 1.2914 2.2946 3.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0754 -114.2817 -117.2070 25.3281 4.6157 12.1796

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