GENERAL INFO

Title: 000185943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1061.69896945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1826 -3.1067 -0.8146 7.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0896 -135.9459 -124.2773 9.2602 0.5347 0.8727

JOB |

Energies

Energy Value Units
SCF Done: -1061.69897063 Eh
Zero-point correction 0.294061 Eh
Thermal correction to Energy 0.314157 Eh
Thermal correction to Enthalpy 0.315102 Eh
Thermal correction to Gibbs Free Energy 0.244022 Eh
Sum of electronic and zero-point Energies -1061.404909 Eh
Sum of electronic and thermal Energies -1061.384813 Eh
Sum of electronic and thermal Enthalpies -1061.383869 Eh
Sum of electronic and thermal Free Energies -1061.454948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2290 2.9989 -0.8083 7.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2782 -135.9874 -124.1924 10.1277 -0.2574 -0.9760

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