GENERAL INFO

Title: 000203229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120863
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: -946.167720479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8061 -2.1643 -0.2143 10.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3241 -114.2539 -108.2688 24.5166 7.6189 1.5199

JOB |

Energies

Energy Value Units
SCF Done: -946.167758116 Eh
Zero-point correction 0.252633 Eh
Thermal correction to Energy 0.270199 Eh
Thermal correction to Enthalpy 0.271143 Eh
Thermal correction to Gibbs Free Energy 0.204211 Eh
Sum of electronic and zero-point Energies -945.915125 Eh
Sum of electronic and thermal Energies -945.897559 Eh
Sum of electronic and thermal Enthalpies -945.896615 Eh
Sum of electronic and thermal Free Energies -945.963548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8178 2.1199 -0.0107 10.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4057 -114.2091 -108.7006 24.7410 -3.6991 -2.3648

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